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	hartrees
Energy at 0K	-231.666776
Energy at 298.15K	-231.661478
HF Energy	-230.570812
Nuclear repulsion energy	215.698176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3431	3233	11.53
2	A₁	3417	3220	12.93
3	A₁	3368	3174	2.46
4	A₁	1792	1689	4.33
5	A₁	1552	1463	0.79
6	A₁	1304	1229	1.71
7	A₁	1221	1151	1.33
8	A₁	1067	1005	0.02
9	A₁	995	938	0.16
10	A₁	846	797	3.95
11	A₁	778	733	3.60
12	A₂	1248	1176	0.00
13	A₂	1043	983	0.00
14	A₂	1005	947	0.00
15	A₂	883	832	0.00
16	A₂	588	554	0.00
17	B₁	3399	3202	13.41
18	B₁	1257	1185	18.17
19	B₁	1126	1061	1.10
20	B₁	853	804	106.67
21	B₁	730	688	0.18
22	B₁	559	527	10.56
23	B₂	3404	3207	11.34
24	B₂	3369	3174	37.83
25	B₂	1477	1391	5.28
26	B₂	1411	1329	2.37
27	B₂	1339	1262	0.84
28	B₂	1070	1008	0.03
29	B₂	925	872	4.51
30	B₂	890	839	10.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	0.000	-1.003
C2	-0.725	0.000	-1.003
C3	0.000	1.070	-0.203
C4	0.000	-1.070	-0.203
C5	0.000	0.673	1.246
C6	0.000	-0.673	1.246
H7	1.476	0.000	-1.784
H8	-1.476	0.000	-1.784
H9	0.000	2.101	-0.546
H10	0.000	-2.101	-0.546
H11	0.000	1.353	2.089
H12	0.000	-1.353	2.089

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4505	1.5203	1.5203	2.4568	2.4568	1.0832	2.3355	2.2690	2.2690	3.4519	3.4519
C2	1.4505		1.5203	1.5203	2.4568	2.4568	2.3355	1.0832	2.2690	2.2690	3.4519	3.4519
C3	1.5203	1.5203		2.1396	1.5020	2.2659	2.4132	2.4132	1.0865	3.1891	2.3088	3.3346
C4	1.5203	1.5203	2.1396		2.2659	1.5020	2.4132	2.4132	3.1891	1.0865	3.3346	2.3088
C5	2.4568	2.4568	1.5020	2.2659		1.3453	3.4367	3.4367	2.2911	3.3017	1.0831	2.1939
C6	2.4568	2.4568	2.2659	1.5020	1.3453		3.4367	3.4367	3.3017	2.2911	2.1939	1.0831
H7	1.0832	2.3355	2.4132	2.4132	3.4367	3.4367		2.9516	2.8504	2.8504	4.3597	4.3597
H8	2.3355	1.0832	2.4132	2.4132	3.4367	3.4367	2.9516		2.8504	2.8504	4.3597	4.3597
H9	2.2690	2.2690	1.0865	3.1891	2.2911	3.3017	2.8504	2.8504		4.2015	2.7385	4.3436
H10	2.2690	2.2690	3.1891	1.0865	3.3017	2.2911	2.8504	2.8504	4.2015		4.3436	2.7385
H11	3.4519	3.4519	2.3088	3.3346	1.0831	2.1939	4.3597	4.3597	2.7385	4.3436		2.7056
H12	3.4519	3.4519	3.3346	2.3088	2.1939	1.0831	4.3597	4.3597	4.3436	2.7385	2.7056

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.727	C1	C2	C4	61.727
C1	C2	H8	135.176	C1	C3	C2	56.546
C1	C3	C5	108.790	C1	C3	H9	120.589
C1	C4	C2	56.546	C1	C4	C6	108.790
C1	C4	H10	120.589	C2	C1	C3	61.727
C2	C1	C4	61.727	C2	C1	H7	135.176
C2	C3	C5	108.790	C2	C3	H9	120.589
C2	C4	C6	108.790	C2	C4	H10	120.589
C3	C1	C4	89.458	C3	C1	H7	135.171
C3	C2	C4	89.458	C3	C2	H8	135.171
C3	C5	C6	105.504	C3	C5	H11	125.433
C4	C1	H7	135.171	C4	C2	H8	135.171
C4	C6	C5	105.504	C4	C6	H12	125.433
C5	C3	H9	123.251	C5	C6	H12	129.063
C6	C4	H10	123.251	C6	C5	H11	129.063

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: G2

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: G2

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)