dibenzofuran+ethynyl C14H8O

A2_32ca7a9d34 · SMILES C#Cc1ccc2c(c1)oc1ccccc12 · InChIKey QXWVHOROKJTBTE-UHFFFAOYSA-N

Cheap level done

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

63 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.

Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.

#	B3LYP (cm⁻¹)	ωB97X (cm⁻¹)	shift
1	62.8	75.0	+12.2
2	118.3	130.6	+12.2
3	141.2	151.6	+10.4
4	172.2	187.7	+15.4
5	224.7	233.7	+9.0
6	305.7	318.9	+13.2
7	318.5	329.9	+11.3
8	364.6	367.0	+2.4
9	417.1	430.7	+13.6
10	453.3	461.7	+8.4
11	483.1	498.6	+15.5
12	490.1	498.9	+8.9
13	534.8	539.5	+4.7
14	557.3	578.0	+20.7
15	571.6	587.5	+16.0
16	576.2	591.2	+14.9
17	582.9	637.2	+54.3
18	630.9	666.9	+36.0
19	653.9	669.5	+15.6
20	670.2	679.3	+9.1
21	731.9	741.2	+9.4
22	734.6	752.3	+17.8
23	758.7	778.6	+19.9
24	768.6	784.7	+16.0
25	778.2	788.3	+10.1
26	835.9	853.9	+18.0
27	865.3	873.1	+7.8
28	868.1	889.5	+21.4
29	884.1	911.9	+27.8
30	934.3	966.1	+31.8
31	950.3	967.4	+17.1
32	956.5	980.9	+24.4
33	974.4	1007.1	+32.7
34	1022.0	1030.7	+8.7
35	1045.7	1052.2	+6.6
36	1132.7	1138.8	+6.0
37	1150.7	1160.8	+10.2
38	1166.6	1173.3	+6.7
39	1186.4	1182.0	-4.5
40	1228.4	1231.5	+3.2
41	1241.9	1254.4	+12.6
42	1295.4	1292.1	-3.3
43	1302.1	1312.9	+10.8
44	1339.2	1332.7	-6.5
45	1367.6	1343.6	-24.0
46	1390.0	1378.2	-11.8
47	1471.2	1484.3	+13.1
48	1501.9	1516.6	+14.7
49	1505.9	1520.3	+14.4
50	1537.4	1559.9	+22.5
51	1614.3	1646.6	+32.3
52	1643.1	1675.9	+32.8
53	1657.5	1694.6	+37.0
54	1685.2	1731.3	+46.2
55	2224.3	2262.8	+38.4
56	3190.5	3233.0	+42.5
57	3197.8	3240.5	+42.8
58	3200.5	3243.0	+42.5
59	3213.4	3256.0	+42.6
60	3221.3	3263.7	+42.4
61	3224.8	3266.6	+41.8
62	3236.6	3278.7	+42.1
63	3495.0	3529.5	+34.5

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-10-16, Asus18
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Provenance

Releases: none yet
Entered the corpus as: substituted three- and four-ring cores, enumerated from the parents (layer A′) (layer A2)
Run: Asus18, 2026-10-16 07:17:12 → 2026-10-16 09:18:33, 7280 s, peak 4.46 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest