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	hartrees
Energy at 0K	-37.004036
Energy at 298.15K	-37.010331
HF Energy	-36.280377
Nuclear repulsion energy	106.837698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3105	7.00
2	A₁	3246	3081	5.74
3	A₁	3206	3044	1.73
4	A₁	1584	1504	5.20
5	A₁	1413	1342	0.32
6	A₁	1189	1129	3.72
7	A₁	1103	1047	4.03
8	A₁	993	943	0.43
9	A₁	911	865	0.13
10	A₁	756	718	3.78
11	A₁	635	603	7.63
12	A₂	1125	1068	0.00
13	A₂	904	858	0.00
14	A₂	880	835	0.00
15	A₂	800	760	0.00
16	A₂	531	504	0.00
17	B₁	3228	3065	7.24
18	B₁	1123	1066	22.18
19	B₁	976	927	0.73
20	B₁	766	727	150.68
21	B₁	629	598	1.91
22	B₁	512	486	15.32
23	B₂	3240	3076	5.86
24	B₂	3205	3043	24.63
25	B₂	1350	1282	4.72
26	B₂	1275	1210	5.92
27	B₂	1225	1163	0.31
28	B₂	1001	950	0.24
29	B₂	868	824	12.11
30	B₂	809	768	5.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.745	0.000	-1.013
C2	-0.745	0.000	-1.013
C3	0.000	1.085	-0.206
C4	0.000	-1.085	-0.206
C5	0.000	0.688	1.262
C6	0.000	-0.688	1.262
H7	1.492	0.000	-1.813
H8	-1.492	0.000	-1.813
H9	0.000	2.125	-0.554
H10	0.000	-2.125	-0.554
H11	0.000	1.374	2.112
H12	0.000	-1.374	2.112

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4890	1.5438	1.5438	2.4910	2.4910	1.0947	2.3753	2.2981	2.2981	3.4946	3.4946
C2	1.4890		1.5438	1.5438	2.4910	2.4910	2.3753	1.0947	2.2981	2.2981	3.4946	3.4946
C3	1.5438	1.5438		2.1703	1.5209	2.3021	2.4466	2.4466	1.0968	3.2292	2.3364	3.3798
C4	1.5438	1.5438	2.1703		2.3021	1.5209	2.4466	2.4466	3.2292	1.0968	3.3798	2.3364
C5	2.4910	2.4910	1.5209	2.3021		1.3762	3.4864	3.4864	2.3161	3.3487	1.0926	2.2307
C6	2.4910	2.4910	2.3021	1.5209	1.3762		3.4864	3.4864	3.3487	2.3161	2.2307	1.0926
H7	1.0947	2.3753	2.4466	2.4466	3.4864	3.4864		2.9844	2.8857	2.8857	4.4184	4.4184
H8	2.3753	1.0947	2.4466	2.4466	3.4864	3.4864	2.9844		2.8857	2.8857	4.4184	4.4184
H9	2.2981	2.2981	1.0968	3.2292	2.3161	3.3487	2.8857	2.8857		4.2504	2.7705	4.3996
H10	2.2981	2.2981	3.2292	1.0968	3.3487	2.3161	2.8857	2.8857	4.2504		4.3996	2.7705
H11	3.4946	3.4946	2.3364	3.3798	1.0926	2.2307	4.4184	4.4184	2.7705	4.3996		2.7482
H12	3.4946	3.4946	3.3798	2.3364	2.2307	1.0926	4.4184	4.4184	4.3996	2.7705	2.7482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.167	C1	C2	C4	61.167
C1	C2	H8	133.077	C1	C3	C2	57.666
C1	C3	C5	108.737	C1	C3	H9	120.036
C1	C4	C2	57.666	C1	C4	C6	108.737
C1	C4	H10	120.036	C2	C1	C3	61.167
C2	C1	C4	61.167	C2	C1	H7	133.077
C2	C3	C5	108.737	C2	C3	H9	120.036
C2	C4	C6	108.737	C2	C4	H10	120.036
C3	C1	C4	89.319	C3	C1	H7	135.339
C3	C2	C4	89.319	C3	C2	H8	135.339
C3	C5	C6	105.133	C3	C5	H11	125.974
C4	C1	H7	135.339	C4	C2	H8	135.339
C4	C6	C5	105.133	C4	C6	H12	125.974
C5	C3	H9	123.643	C5	C6	H12	128.893
C6	C4	H10	123.643	C6	C5	H11	128.893

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)