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	hartrees
Energy at 0K	-231.421195
Energy at 298.15K	-231.427647
HF Energy	-230.586919
Nuclear repulsion energy	212.670948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3132	5.52
2	A₁	3291	3120	6.01
3	A₁	3251	3082	1.87
4	A₁	1651	1565	3.13
5	A₁	1439	1364	0.37
6	A₁	1203	1140	1.82
7	A₁	1122	1063	1.61
8	A₁	995	944	0.12
9	A₁	936	887	0.03
10	A₁	774	734	1.87
11	A₁	687	651	6.56
12	A₂	1133	1074	0.00
13	A₂	926	878	0.00
14	A₂	893	847	0.00
15	A₂	816	774	0.00
16	A₂	544	515	0.00
17	B₁	3273	3102	5.60
18	B₁	1149	1089	19.24
19	B₁	1006	953	0.17
20	B₁	775	734	89.64
21	B₁	649	615	0.55
22	B₁	517	490	10.10
23	B₂	3277	3107	5.25
24	B₂	3250	3081	19.11
25	B₂	1363	1292	4.33
26	B₂	1299	1231	3.96
27	B₂	1238	1173	0.35
28	B₂	996	944	0.25
29	B₂	866	821	5.21
30	B₂	830	787	7.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.734	0.000	-1.013
C2	-0.734	0.000	-1.013
C3	0.000	1.080	-0.207
C4	0.000	-1.080	-0.207
C5	0.000	0.675	1.259
C6	0.000	-0.675	1.259
H7	1.490	0.000	-1.798
H8	-1.490	0.000	-1.798
H9	0.000	2.119	-0.548
H10	0.000	-2.119	-0.548
H11	0.000	1.359	2.108
H12	0.000	-1.359	2.108

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4680	1.5348	1.5348	2.4808	2.4808	1.0898	2.3585	2.2901	2.2901	3.4822	3.4822
C2	1.4680		1.5348	1.5348	2.4808	2.4808	2.3585	1.0898	2.2901	2.2901	3.4822	3.4822
C3	1.5348	1.5348		2.1609	1.5207	2.2870	2.4328	2.4328	1.0928	3.2174	2.3317	3.3632
C4	1.5348	1.5348	2.1609		2.2870	1.5207	2.4328	2.4328	3.2174	1.0928	3.3632	2.3317
C5	2.4808	2.4808	1.5207	2.2870		1.3502	3.4668	3.4668	2.3125	3.3271	1.0905	2.2045
C6	2.4808	2.4808	2.2870	1.5207	1.3502		3.4668	3.4668	3.3271	2.3125	2.2045	1.0905
H7	1.0898	2.3585	2.4328	2.4328	3.4668	3.4668		2.9799	2.8762	2.8762	4.3958	4.3958
H8	2.3585	1.0898	2.4328	2.4328	3.4668	3.4668	2.9799		2.8762	2.8762	4.3958	4.3958
H9	2.2901	2.2901	1.0928	3.2174	2.3125	3.3271	2.8762	2.8762		4.2377	2.7622	4.3760
H10	2.2901	2.2901	3.2174	1.0928	3.3271	2.3125	2.8762	2.8762	4.2377		4.3760	2.7622
H11	3.4822	3.4822	2.3317	3.3632	1.0905	2.2045	4.3958	4.3958	2.7622	4.3760		2.7184
H12	3.4822	3.4822	3.3632	2.3317	2.2045	1.0905	4.3958	4.3958	4.3760	2.7622	2.7184

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.429	C1	C2	C4	61.429
C1	C2	H8	133.919	C1	C3	C2	57.143
C1	C3	C5	108.566	C1	C3	H9	120.346
C1	C4	C2	57.143	C1	C4	C6	108.566
C1	C4	H10	120.346	C2	C1	C3	61.429
C2	C1	C4	61.429	C2	C1	H7	133.919
C2	C3	C5	108.566	C2	C3	H9	120.346
C2	C4	C6	108.566	C2	C4	H10	120.346
C3	C1	C4	89.496	C3	C1	H7	135.230
C3	C2	C4	89.496	C3	C2	H8	135.230
C3	C5	C6	105.459	C3	C5	H11	125.689
C4	C1	H7	135.230	C4	C2	H8	135.230
C4	C6	C5	105.459	C4	C6	H12	125.689
C5	C3	H9	123.624	C5	C6	H12	128.852
C6	C4	H10	123.624	C6	C5	H11	128.852

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP3/cc-pVDZ

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: MP3/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)