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	hartrees
Energy at 0K	-231.033236
Energy at 298.15K	-231.039629
HF Energy	-230.456968
Nuclear repulsion energy	210.884528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3122	4.65
2	A₁	3231	3100	16.46
3	A₁	3197	3068	4.65
4	A₁	1610	1545	1.83
5	A₁	1388	1332	0.03
6	A₁	1178	1130	1.69
7	A₁	1130	1085	2.45
8	A₁	999	959	0.28
9	A₁	909	872	0.06
10	A₁	807	774	11.28
11	A₁	724	695	0.49
12	A₂	1163	1116	0.00
13	A₂	948	910	0.00
14	A₂	844	809	0.00
15	A₂	759	728	0.00
16	A₂	536	515	0.00
17	B₁	3234	3103	7.92
18	B₁	1140	1094	24.13
19	B₁	1038	996	0.00
20	B₁	751	720	87.67
21	B₁	628	602	0.41
22	B₁	514	493	17.34
23	B₂	3204	3075	22.88
24	B₂	3192	3063	6.64
25	B₂	1354	1299	6.72
26	B₂	1292	1239	0.34
27	B₂	1234	1184	0.55
28	B₂	992	952	0.01
29	B₂	867	832	0.65
30	B₂	829	796	9.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.743	0.000	-1.029
C2	-0.743	0.000	-1.029
C3	0.000	1.093	-0.205
C4	0.000	-1.093	-0.205
C5	0.000	0.679	1.267
C6	0.000	-0.679	1.267
H7	1.527	0.000	-1.779
H8	-1.527	0.000	-1.779
H9	0.000	2.132	-0.534
H10	0.000	-2.132	-0.534
H11	0.000	1.366	2.112
H12	0.000	-1.366	2.112

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4868	1.5575	1.5575	2.5065	2.5065	1.0853	2.3916	2.3113	2.3113	3.5049	3.5049
C2	1.4868		1.5575	1.5575	2.5065	2.5065	2.3916	1.0853	2.3113	2.3113	3.5049	3.5049
C3	1.5575	1.5575		2.1853	1.5284	2.3028	2.4508	2.4508	1.0900	3.2412	2.3330	3.3782
C4	1.5575	1.5575	2.1853		2.3028	1.5284	2.4508	2.4508	3.2412	1.0900	3.3782	2.3330
C5	2.5065	2.5065	1.5284	2.3028		1.3577	3.4744	3.4744	2.3137	3.3379	1.0895	2.2126
C6	2.5065	2.5065	2.3028	1.5284	1.3577		3.4744	3.4744	3.3379	2.3137	2.2126	1.0895
H7	1.0853	2.3916	2.4508	2.4508	3.4744	3.4744		3.0546	2.9032	2.9032	4.3981	4.3981
H8	2.3916	1.0853	2.4508	2.4508	3.4744	3.4744	3.0546		2.9032	2.9032	4.3981	4.3981
H9	2.3113	2.3113	1.0900	3.2412	2.3137	3.3379	2.9032	2.9032		4.2636	2.7548	4.3858
H10	2.3113	2.3113	3.2412	1.0900	3.3379	2.3137	2.9032	2.9032	4.2636		4.3858	2.7548
H11	3.5049	3.5049	2.3330	3.3782	1.0895	2.2126	4.3981	4.3981	2.7548	4.3858		2.7316
H12	3.5049	3.5049	3.3782	2.3330	2.2126	1.0895	4.3981	4.3981	4.3858	2.7548	2.7316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.489	C1	C2	C4	61.489
C1	C2	H8	136.243	C1	C3	C2	57.022
C1	C3	C5	108.627	C1	C3	H9	120.597
C1	C4	C2	57.022	C1	C4	C6	108.627
C1	C4	H10	120.597	C2	C1	C3	61.489
C2	C1	C4	61.489	C2	C1	H7	136.243
C2	C3	C5	108.627	C2	C3	H9	120.597
C2	C4	C6	108.627	C2	C4	H10	120.597
C3	C1	C4	89.105	C3	C1	H7	135.292
C3	C2	C4	89.105	C3	C2	H8	135.292
C3	C5	C6	105.709	C3	C5	H11	125.202
C4	C1	H7	135.292	C4	C2	H8	135.292
C4	C6	C5	105.709	C4	C6	H12	125.202
C5	C3	H9	123.289	C5	C6	H12	129.089
C6	C4	H10	123.289	C6	C5	H11	129.089

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CCD/6-31G

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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All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)