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	hartrees
Energy at 0K	-231.477893
Energy at 298.15K	-231.484237
HF Energy	-230.585563
Nuclear repulsion energy	212.196407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3261	3141
2	A₁	3247	3127
3	A₁	3209	3090
4	A₁	1597	1539
5	A₁	1409	1357
6	A₁	1180	1137
7	A₁	1100	1060
8	A₁	981	945
9	A₁	916	882
10	A₁	760	732
11	A₁	668	643
12	A₂	1113	1072
13	A₂	909	876
14	A₂	858	826
15	A₂	792	762
16	A₂	530	511
17	B₁	3229	3110
18	B₁	1124	1083
19	B₁	987	950
20	B₁	755	727
21	B₁	628	605
22	B₁	509	490
23	B₂	3235	3116
24	B₂	3208	3090
25	B₂	1341	1292
26	B₂	1273	1226
27	B₂	1215	1171
28	B₂	981	945
29	B₂	854	822
30	B₂	815	785

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	0.000	-1.013
C2	-0.737	0.000	-1.013
C3	0.000	1.082	-0.207
C4	0.000	-1.082	-0.207
C5	0.000	0.679	1.260
C6	0.000	-0.679	1.260
H7	1.497	0.000	-1.799
H8	-1.497	0.000	-1.799
H9	0.000	2.123	-0.549
H10	0.000	-2.123	-0.549
H11	0.000	1.365	2.111
H12	0.000	-1.365	2.111

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4747	1.5379	1.5379	2.4840	2.4840	1.0929	2.3684	2.2950	2.2950	3.4882	3.4882
C2	1.4747		1.5379	1.5379	2.4840	2.4840	2.3684	1.0929	2.2950	2.2950	3.4882	3.4882
C3	1.5379	1.5379		2.1648	1.5210	2.2922	2.4386	2.4386	1.0957	3.2239	2.3351	3.3710
C4	1.5379	1.5379	2.1648		2.2922	1.5210	2.4386	2.4386	3.2239	1.0957	3.3710	2.3351
C5	2.4840	2.4840	1.5210	2.2922		1.3585	3.4723	3.4723	2.3147	3.3357	1.0933	2.2146
C6	2.4840	2.4840	2.2922	1.5210	1.3585		3.4723	3.4723	3.3357	2.3147	2.2146	1.0933
H7	1.0929	2.3684	2.4386	2.4386	3.4723	3.4723		2.9937	2.8827	2.8827	4.4036	4.4036
H8	2.3684	1.0929	2.4386	2.4386	3.4723	3.4723	2.9937		2.8827	2.8827	4.4036	4.4036
H9	2.2950	2.2950	1.0957	3.2239	2.3147	3.3357	2.8827	2.8827		4.2465	2.7663	4.3871
H10	2.2950	2.2950	3.2239	1.0957	3.3357	2.3147	2.8827	2.8827	4.2465		4.3871	2.7663
H11	3.4882	3.4882	2.3351	3.3710	1.0933	2.2146	4.4036	4.4036	2.7663	4.3871		2.7303
H12	3.4882	3.4882	3.3710	2.3351	2.2146	1.0933	4.4036	4.4036	4.3871	2.7663	2.7303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.351	C1	C2	C4	61.351
C1	C2	H8	134.025	C1	C3	C2	57.298
C1	C3	C5	108.595	C1	C3	H9	120.313
C1	C4	C2	57.298	C1	C4	C6	108.595
C1	C4	H10	120.313	C2	C1	C3	61.351
C2	C1	C4	61.351	C2	C1	H7	134.025
C2	C3	C5	108.595	C2	C3	H9	120.313
C2	C4	C6	108.595	C2	C4	H10	120.313
C3	C1	C4	89.468	C3	C1	H7	135.244
C3	C2	C4	89.468	C3	C2	H8	135.244
C3	C5	C6	105.372	C3	C5	H11	125.772
C4	C1	H7	135.244	C4	C2	H8	135.244
C4	C6	C5	105.372	C4	C6	H12	125.772
C5	C3	H9	123.585	C5	C6	H12	128.856
C6	C4	H10	123.585	C6	C5	H11	128.856

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CCSD(T)=FULL/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: CCSD(T)=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)