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	hartrees
Energy at 0K	-231.898332
Energy at 298.15K	-231.904588
HF Energy	-231.898332
Nuclear repulsion energy	213.767142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3176	3154	7.38
2	A₁	3140	3118	13.73
3	A₁	3118	3097	0.07
4	A₁	1572	1561	5.36
5	A₁	1372	1362	0.07
6	A₁	1167	1159	3.19
7	A₁	1083	1075	2.36
8	A₁	965	958	0.35
9	A₁	889	883	0.01
10	A₁	747	742	2.50
11	A₁	671	666	6.95
12	A₂	1078	1070	0.00
13	A₂	880	874	0.00
14	A₂	861	855	0.00
15	A₂	754	749	0.00
16	A₂	531	528	0.00
17	B₁	3119	3098	17.26
18	B₁	1080	1073	27.04
19	B₁	963	956	0.00
20	B₁	740	735	84.22
21	B₁	614	610	1.39
22	B₁	497	493	12.07
23	B₂	3152	3130	6.58
24	B₂	3122	3100	23.51
25	B₂	1295	1286	5.93
26	B₂	1226	1218	2.54
27	B₂	1171	1163	2.84
28	B₂	959	953	0.33
29	B₂	841	835	4.36
30	B₂	801	796	11.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	0.000	-1.012
C2	-0.725	0.000	-1.012
C3	0.000	1.076	-0.201
C4	0.000	-1.076	-0.201
C5	0.000	0.671	1.252
C6	0.000	-0.671	1.252
H7	1.485	0.000	-1.790
H8	-1.485	0.000	-1.790
H9	0.000	2.110	-0.542
H10	0.000	-2.110	-0.542
H11	0.000	1.354	2.097
H12	0.000	-1.354	2.097

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4508	1.5303	1.5303	2.4700	2.4700	1.0876	2.3436	2.2805	2.2805	3.4679	3.4679
C2	1.4508		1.5303	1.5303	2.4700	2.4700	2.3436	1.0876	2.2805	2.2805	3.4679	3.4679
C3	1.5303	1.5303		2.1520	1.5078	2.2722	2.4269	2.4269	1.0893	3.2046	2.3148	3.3444
C4	1.5303	1.5303	2.1520		2.2722	1.5078	2.4269	2.4269	3.2046	1.0893	3.3444	2.3148
C5	2.4700	2.4700	1.5078	2.2722		1.3427	3.4509	3.4509	2.2998	3.3101	1.0866	2.1947
C6	2.4700	2.4700	2.2722	1.5078	1.3427		3.4509	3.4509	3.3101	2.2998	2.1947	1.0866
H7	1.0876	2.3436	2.4269	2.4269	3.4509	3.4509		2.9706	2.8665	2.8665	4.3761	4.3761
H8	2.3436	1.0876	2.4269	2.4269	3.4509	3.4509	2.9706		2.8665	2.8665	4.3761	4.3761
H9	2.2805	2.2805	1.0893	3.2046	2.2998	3.3101	2.8665	2.8665		4.2208	2.7458	4.3553
H10	2.2805	2.2805	3.2046	1.0893	3.3101	2.2998	2.8665	2.8665	4.2208		4.3553	2.7458
H11	3.4679	3.4679	2.3148	3.3444	1.0866	2.1947	4.3761	4.3761	2.7458	4.3553		2.7078
H12	3.4679	3.4679	3.3444	2.3148	2.1947	1.0866	4.3761	4.3761	4.3553	2.7458	2.7078

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.705	C1	C2	C4	61.705
C1	C2	H8	134.322	C1	C3	C2	56.590
C1	C3	C5	108.779	C1	C3	H9	120.098
C1	C4	C2	56.590	C1	C4	C6	108.779
C1	C4	H10	120.098	C2	C1	C3	61.705
C2	C1	C4	61.705	C2	C1	H7	134.322
C2	C3	C5	108.779	C2	C3	H9	120.098
C2	C4	C6	108.779	C2	C4	H10	120.098
C3	C1	C4	89.354	C3	C1	H7	135.267
C3	C2	C4	89.354	C3	C2	H8	135.267
C3	C5	C6	105.567	C3	C5	H11	125.523
C4	C1	H7	135.267	C4	C2	H8	135.267
C4	C6	C5	105.567	C4	C6	H12	125.523
C5	C3	H9	123.838	C5	C6	H12	128.911
C6	C4	H10	123.838	C6	C5	H11	128.911

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.112
2	C	-0.112
3	C	-0.024
4	C	-0.024
5	C	-0.133
6	C	-0.133
7	H	0.099
8	H	0.099
9	H	0.070
10	H	0.070
11	H	0.100
12	H	0.100

<r²>	111.605
(<r²>)^1/2	10.564

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)