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	hartrees
Energy at 0K	-231.551037
Energy at 298.15K	-231.557396
HF Energy	-230.636693
Nuclear repulsion energy	213.788110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3261	3139
2	A₁	3254	3132
3	A₁	3209	3089
4	A₁	1591	1531
5	A₁	1406	1353
6	A₁	1195	1150
7	A₁	1115	1073
8	A₁	991	954
9	A₁	906	872
10	A₁	773	744
11	A₁	684	658
12	A₂	1128	1086
13	A₂	897	863
14	A₂	859	827
15	A₂	778	749
16	A₂	536	516
17	B₁	3236	3114
18	B₁	1128	1086
19	B₁	998	960
20	B₁	749	721
21	B₁	614	591
22	B₁	507	488
23	B₂	3236	3115
24	B₂	3209	3089
25	B₂	1347	1297
26	B₂	1279	1231
27	B₂	1224	1178
28	B₂	993	955
29	B₂	862	830
30	B₂	823	792

Atom	x (Å)	y (Å)	z (Å)
C1	0.728	0.000	-1.009
C2	-0.728	0.000	-1.009
C3	0.000	1.076	-0.205
C4	0.000	-1.076	-0.205
C5	0.000	0.673	1.254
C6	0.000	-0.673	1.254
H7	1.479	0.000	-1.785
H8	-1.479	0.000	-1.785
H9	0.000	2.105	-0.547
H10	0.000	-2.105	-0.547
H11	0.000	1.353	2.095
H12	0.000	-1.353	2.095

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4564	1.5278	1.5278	2.4702	2.4702	1.0799	2.3397	2.2743	2.2743	3.4630	3.4630
C2	1.4564		1.5278	1.5278	2.4702	2.4702	2.3397	1.0799	2.2743	2.2743	3.4630	3.4630
C3	1.5278	1.5278		2.1522	1.5134	2.2775	2.4169	2.4169	1.0838	3.1990	2.3165	3.3449
C4	1.5278	1.5278	2.1522		2.2775	1.5134	2.4169	2.4169	3.1990	1.0838	3.3449	2.3165
C5	2.4702	2.4702	1.5134	2.2775		1.3459	3.4457	3.4457	2.3004	3.3101	1.0814	2.1933
C6	2.4702	2.4702	2.2775	1.5134	1.3459		3.4457	3.4457	3.3101	2.3004	2.1933	1.0814
H7	1.0799	2.3397	2.4169	2.4169	3.4457	3.4457		2.9580	2.8546	2.8546	4.3668	4.3668
H8	2.3397	1.0799	2.4169	2.4169	3.4457	3.4457	2.9580		2.8546	2.8546	4.3668	4.3668
H9	2.2743	2.2743	1.0838	3.1990	2.3004	3.3101	2.8546	2.8546		4.2091	2.7468	4.3510
H10	2.2743	2.2743	3.1990	1.0838	3.3101	2.3004	2.8546	2.8546	4.2091		4.3510	2.7468
H11	3.4630	3.4630	2.3165	3.3449	1.0814	2.1933	4.3668	4.3668	2.7468	4.3510		2.7051
H12	3.4630	3.4630	3.3449	2.3165	2.1933	1.0814	4.3668	4.3668	4.3510	2.7468	2.7051

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.535	C1	C2	C4	61.535
C1	C2	H8	134.051	C1	C3	C2	56.931
C1	C3	C5	108.628	C1	C3	H9	120.158
C1	C4	C2	56.931	C1	C4	C6	108.628
C1	C4	H10	120.158	C2	C1	C3	61.535
C2	C1	C4	61.535	C2	C1	H7	134.051
C2	C3	C5	108.628	C2	C3	H9	120.158
C2	C4	C6	108.628	C2	C4	H10	120.158
C3	C1	C4	89.554	C3	C1	H7	135.192
C3	C2	C4	89.554	C3	C2	H8	135.192
C3	C5	C6	105.448	C3	C5	H11	125.619
C4	C1	H7	135.192	C4	C2	H8	135.192
C4	C6	C5	105.448	C4	C6	H12	125.619
C5	C3	H9	123.840	C5	C6	H12	128.933
C6	C4	H10	123.840	C6	C5	H11	128.933

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CCSD(T)/TZVP

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: CCSD(T)/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)