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	hartrees
Energy at 0K	-231.550720
Energy at 298.15K	-231.557217
HF Energy	-230.595188
Nuclear repulsion energy	214.320266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3124	4.70
2	A₁	3290	3117	4.44
3	A₁	3241	3070	1.64
4	A₁	1642	1555	2.40
5	A₁	1442	1366	0.46
6	A₁	1215	1151	1.51
7	A₁	1136	1077	1.24
8	A₁	1005	952	0.13
9	A₁	943	893	0.00
10	A₁	787	746	2.32
11	A₁	707	670	5.92
12	A₂	1147	1087	0.00
13	A₂	935	886	0.00
14	A₂	904	856	0.00
15	A₂	827	783	0.00
16	A₂	544	515	0.00
17	B₁	3272	3100	5.25
18	B₁	1158	1097	18.97
19	B₁	1025	971	0.21
20	B₁	791	749	78.79
21	B₁	667	632	0.68
22	B₁	522	494	8.59
23	B₂	3271	3099	3.54
24	B₂	3240	3070	19.28
25	B₂	1364	1293	5.25
26	B₂	1301	1233	3.50
27	B₂	1246	1180	0.95
28	B₂	1010	957	0.13
29	B₂	873	827	5.85
30	B₂	831	787	6.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.726	0.000	-1.008
C2	-0.726	0.000	-1.008
C3	0.000	1.071	-0.206
C4	0.000	-1.071	-0.206
C5	0.000	0.669	1.252
C6	0.000	-0.669	1.252
H7	1.485	0.000	-1.774
H8	-1.485	0.000	-1.774
H9	0.000	2.100	-0.543
H10	0.000	-2.100	-0.543
H11	0.000	1.351	2.089
H12	0.000	-1.351	2.089

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4524	1.5228	1.5228	2.4668	2.4668	1.0779	2.3398	2.2703	2.2703	3.4562	3.4562
C2	1.4524		1.5228	1.5228	2.4668	2.4668	2.3398	1.0779	2.2703	2.2703	3.4562	3.4562
C3	1.5228	1.5228		2.1430	1.5129	2.2707	2.4106	2.4106	1.0826	3.1896	2.3120	3.3370
C4	1.5228	1.5228	2.1430		2.2707	1.5129	2.4106	2.4106	3.1896	1.0826	3.3370	2.3120
C5	2.4668	2.4668	1.5129	2.2707		1.3378	3.4367	3.4367	2.2963	3.3004	1.0794	2.1863
C6	2.4668	2.4668	2.2707	1.5129	1.3378		3.4367	3.4367	3.3004	2.2963	2.1863	1.0794
H7	1.0779	2.3398	2.4106	2.4106	3.4367	3.4367		2.9694	2.8512	2.8512	4.3535	4.3535
H8	2.3398	1.0779	2.4106	2.4106	3.4367	3.4367	2.9694		2.8512	2.8512	4.3535	4.3535
H9	2.2703	2.2703	1.0826	3.1896	2.2963	3.3004	2.8512	2.8512		4.2003	2.7370	4.3405
H10	2.2703	2.2703	3.1896	1.0826	3.3004	2.2963	2.8512	2.8512	4.2003		4.3405	2.7370
H11	3.4562	3.4562	2.3120	3.3370	1.0794	2.1863	4.3535	4.3535	2.7370	4.3405		2.7018
H12	3.4562	3.4562	3.3370	2.3120	2.1863	1.0794	4.3535	4.3535	4.3405	2.7370	2.7018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.518	C1	C2	C4	61.518
C1	C2	H8	134.725	C1	C3	C2	56.965
C1	C3	C5	108.696	C1	C3	H9	120.293
C1	C4	C2	56.965	C1	C4	C6	108.696
C1	C4	H10	120.293	C2	C1	C3	61.518
C2	C1	C4	61.518	C2	C1	H7	134.725
C2	C3	C5	108.696	C2	C3	H9	120.293
C2	C4	C6	108.696	C2	C4	H10	120.293
C3	C1	C4	89.438	C3	C1	H7	135.223
C3	C2	C4	89.438	C3	C2	H8	135.223
C3	C5	C6	105.432	C3	C5	H11	125.384
C4	C1	H7	135.223	C4	C2	H8	135.223
C4	C6	C5	105.432	C4	C6	H12	125.384
C5	C3	H9	123.590	C5	C6	H12	129.184
C6	C4	H10	123.590	C6	C5	H11	129.184

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)