phenylacetylene C8H6

A_a848c04a21 · SMILES C#Cc1ccccc1 · InChIKey UEXCJVNBTNXOEH-UHFFFAOYSA-N

Cheap level done analytic check agrees

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

36 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	145.7	161.7	+16.0
2	159.1	175.9	+16.8
3	377.8	393.0	+15.2
4	413.1	424.2	+11.1
5	475.5	476.9	+1.4
6	529.7	545.9	+16.1
7	545.1	571.4	+26.3
8	577.1	631.0	+53.9
9	625.7	639.3	+13.6
10	637.0	672.5	+35.4
11	705.5	718.2	+12.8
12	774.8	785.0	+10.2
13	778.3	792.4	+14.2
14	857.5	878.0	+20.5
15	930.1	956.4	+26.2
16	968.3	1002.0	+33.8
17	997.5	1023.4	+25.9
18	1017.2	1026.4	+9.2
19	1056.8	1064.5	+7.7
20	1109.6	1116.2	+6.7
21	1193.9	1184.9	-9.0
22	1210.1	1210.1	-0.1
23	1230.8	1254.0	+23.2
24	1330.3	1298.1	-32.2
25	1364.3	1358.5	-5.7
26	1489.5	1500.9	+11.4
27	1539.6	1552.2	+12.6
28	1629.0	1661.0	+31.9
29	1660.8	1698.8	+38.0
30	2224.6	2264.8	+40.2
31	3184.8	3227.5	+42.7
32	3193.8	3236.4	+42.7
33	3205.0	3247.6	+42.6
34	3213.6	3256.1	+42.5
35	3218.1	3260.2	+42.1
36	3495.7	3530.5	+34.8

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-19, ubuntu-32gb-hel1-2
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 3 cm⁻¹; wb97x max |Δω| 5 cm⁻¹.

Provenance

Releases: layerA2_2026-09-23, layerA2_2026-09-23b, layerA2_2026-09-24, layerA_2026-09-22
Entered the corpus as: parent molecules chosen by hand (benzene, naphthalene, the PAH cores and their relatives) (layer A)
Run: ubuntu-32gb-hel1-2, 2026-09-19 00:52:27 → 2026-09-19 01:02:49, 621 s, peak 2.02 GB, deck 97ed2d67c66b
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest