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	hartrees
Energy at 0K	-232.076523
Energy at 298.15K	-232.082987
HF Energy	-232.076523
Nuclear repulsion energy	215.470910

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3140	7.91
2	A₁	3246	3117	10.36
3	A₁	3211	3083	1.35
4	A₁	1654	1588	4.25
5	A₁	1440	1382	0.05
6	A₁	1212	1163	2.60
7	A₁	1122	1077	2.53
8	A₁	1000	960	0.30
9	A₁	937	900	0.03
10	A₁	773	743	2.35
11	A₁	694	667	7.29
12	A₂	1125	1080	0.00
13	A₂	925	888	0.00
14	A₂	905	869	0.00
15	A₂	816	784	0.00
16	A₂	548	526	0.00
17	B₁	3227	3098	12.71
18	B₁	1135	1090	24.23
19	B₁	1001	961	0.20
20	B₁	785	754	97.71
21	B₁	652	626	2.38
22	B₁	513	493	12.33
23	B₂	3244	3115	6.82
24	B₂	3213	3085	25.71
25	B₂	1351	1297	5.39
26	B₂	1287	1236	4.55
27	B₂	1227	1178	1.41
28	B₂	1000	960	0.19
29	B₂	874	839	8.21
30	B₂	828	795	8.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.721	0.000	-1.003
C2	-0.721	0.000	-1.003
C3	0.000	1.065	-0.202
C4	0.000	-1.065	-0.202
C5	0.000	0.665	1.244
C6	0.000	-0.665	1.244
H7	1.478	0.000	-1.772
H8	-1.478	0.000	-1.772
H9	0.000	2.092	-0.540
H10	0.000	-2.092	-0.540
H11	0.000	1.343	2.083
H12	0.000	-1.343	2.083

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4427	1.5154	1.5154	2.4517	2.4517	1.0786	2.3298	2.2613	2.2613	3.4418	3.4418
C2	1.4427		1.5154	1.5154	2.4517	2.4517	2.3298	1.0786	2.2613	2.2613	3.4418	3.4418
C3	1.5154	1.5154		2.1304	1.5002	2.2549	2.4047	2.4047	1.0813	3.1756	2.3018	3.3194
C4	1.5154	1.5154	2.1304		2.2549	1.5002	2.4047	2.4047	3.1756	1.0813	3.3194	2.3018
C5	2.4517	2.4517	1.5002	2.2549		1.3302	3.4234	3.4234	2.2843	3.2840	1.0785	2.1760
C6	2.4517	2.4517	2.2549	1.5002	1.3302		3.4234	3.4234	3.2840	2.2843	2.1760	1.0785
H7	1.0786	2.3298	2.4047	2.4047	3.4234	3.4234		2.9558	2.8426	2.8426	4.3411	4.3411
H8	2.3298	1.0786	2.4047	2.4047	3.4234	3.4234	2.9558		2.8426	2.8426	4.3411	4.3411
H9	2.2613	2.2613	1.0813	3.1756	2.2843	3.2840	2.8426	2.8426		4.1849	2.7278	4.3218
H10	2.2613	2.2613	3.1756	1.0813	3.2840	2.2843	2.8426	2.8426	4.1849		4.3218	2.7278
H11	3.4418	3.4418	2.3018	3.3194	1.0785	2.1760	4.3411	4.3411	2.7278	4.3218		2.6851
H12	3.4418	3.4418	3.3194	2.3018	2.1760	1.0785	4.3411	4.3411	4.3218	2.7278	2.6851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.575	C1	C2	C4	61.575
C1	C2	H8	134.542	C1	C3	C2	56.851
C1	C3	C5	108.780	C1	C3	H9	120.180
C1	C4	C2	56.851	C1	C4	C6	108.780
C1	C4	H10	120.180	C2	C1	C3	61.575
C2	C1	C4	61.575	C2	C1	H7	134.542
C2	C3	C5	108.780	C2	C3	H9	120.180
C2	C4	C6	108.780	C2	C4	H10	120.180
C3	C1	C4	89.321	C3	C1	H7	135.283
C3	C2	C4	89.321	C3	C2	H8	135.283
C3	C5	C6	105.467	C3	C5	H11	125.621
C4	C1	H7	135.283	C4	C2	H8	135.283
C4	C6	C5	105.467	C4	C6	H12	125.621
C5	C3	H9	123.663	C5	C6	H12	128.912
C6	C4	H10	123.663	C6	C5	H11	128.912

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B1B95/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.075
2	C	-0.075
3	C	-0.202
4	C	-0.202
5	C	-0.049
6	C	-0.049
7	H	0.105
8	H	0.105
9	H	0.118
10	H	0.118
11	H	0.102
12	H	0.102

<r²>	109.879
(<r²>)^1/2	10.482

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)