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	hartrees
Energy at 0K	-231.464013
Energy at 298.15K	-231.470336
HF Energy	-230.585046
Nuclear repulsion energy	211.955327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3254	3102
2	A₁	3239	3087
3	A₁	3201	3051
4	A₁	1592	1518
5	A₁	1404	1338
6	A₁	1177	1122
7	A₁	1098	1046
8	A₁	978	932
9	A₁	912	869
10	A₁	757	722
11	A₁	663	632
12	A₂	1110	1057
13	A₂	906	863
14	A₂	852	812
15	A₂	787	750
16	A₂	529	504
17	B₁	3221	3070
18	B₁	1121	1068
19	B₁	983	937
20	B₁	751	716
21	B₁	623	594
22	B₁	507	483
23	B₂	3228	3077
24	B₂	3201	3051
25	B₂	1338	1275
26	B₂	1269	1210
27	B₂	1213	1156
28	B₂	978	932
29	B₂	851	811
30	B₂	813	775

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	0.000	-1.015
C2	-0.738	0.000	-1.015
C3	0.000	1.083	-0.207
C4	0.000	-1.083	-0.207
C5	0.000	0.680	1.261
C6	0.000	-0.680	1.261
H7	1.496	0.000	-1.803
H8	-1.496	0.000	-1.803
H9	0.000	2.125	-0.550
H10	0.000	-2.125	-0.550
H11	0.000	1.366	2.114
H12	0.000	-1.366	2.114

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4762	1.5398	1.5398	2.4874	2.4874	1.0940	2.3696	2.2970	2.2970	3.4926	3.4926
C2	1.4762		1.5398	1.5398	2.4874	2.4874	2.3696	1.0940	2.2970	2.2970	3.4926	3.4926
C3	1.5398	1.5398		2.1669	1.5228	2.2946	2.4415	2.4415	1.0968	3.2269	2.3380	3.3743
C4	1.5398	1.5398	2.1669		2.2946	1.5228	2.4415	2.4415	3.2269	1.0968	3.3743	2.3380
C5	2.4874	2.4874	1.5228	2.2946		1.3598	3.4775	3.4775	2.3176	3.3393	1.0943	2.2164
C6	2.4874	2.4874	2.2946	1.5228	1.3598		3.4775	3.4775	3.3393	2.3176	2.2164	1.0943
H7	1.0940	2.3696	2.4415	2.4415	3.4775	3.4775		2.9929	2.8852	2.8852	4.4100	4.4100
H8	2.3696	1.0940	2.4415	2.4415	3.4775	3.4775	2.9929		2.8852	2.8852	4.4100	4.4100
H9	2.2970	2.2970	1.0968	3.2269	2.3176	3.3393	2.8852	2.8852		4.2502	2.7704	4.3916
H10	2.2970	2.2970	3.2269	1.0968	3.3393	2.3176	2.8852	2.8852	4.2502		4.3916	2.7704
H11	3.4926	3.4926	2.3380	3.3743	1.0943	2.2164	4.4100	4.4100	2.7704	4.3916		2.7320
H12	3.4926	3.4926	3.3743	2.3380	2.2164	1.0943	4.4100	4.4100	4.3916	2.7704	2.7320

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.357	C1	C2	C4	61.357
C1	C2	H8	133.883	C1	C3	C2	57.286
C1	C3	C5	108.621	C1	C3	H9	120.263
C1	C4	C2	57.286	C1	C4	C6	108.621
C1	C4	H10	120.263	C2	C1	C3	61.357
C2	C1	C4	61.357	C2	C1	H7	133.883
C2	C3	C5	108.621	C2	C3	H9	120.263
C2	C4	C6	108.621	C2	C4	H10	120.263
C3	C1	C4	89.437	C3	C1	H7	135.263
C3	C2	C4	89.437	C3	C2	H8	135.263
C3	C5	C6	105.368	C3	C5	H11	125.807
C4	C1	H7	135.263	C4	C2	H8	135.263
C4	C6	C5	105.368	C4	C6	H12	125.807
C5	C3	H9	123.617	C5	C6	H12	128.826
C6	C4	H10	123.617	C6	C5	H11	128.826

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: QCISD(T)/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: QCISD(T)/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)