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	hartrees
Energy at 0K	-231.506356
Energy at 298.15K	-231.512758
HF Energy	-230.586540
Nuclear repulsion energy	213.753072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3296	3296
2	A₁	3283	3283
3	A₁	3241	3241
4	A₁	1605	1605
5	A₁	1427	1427
6	A₁	1204	1204
7	A₁	1125	1125
8	A₁	1000	1000
9	A₁	922	922
10	A₁	780	780
11	A₁	690	690
12	A₂	1150	1150
13	A₂	930	930
14	A₂	858	858
15	A₂	795	795
16	A₂	537	537
17	B₁	3265	3265
18	B₁	1144	1144
19	B₁	1014	1014
20	B₁	764	764
21	B₁	628	628
22	B₁	513	513
23	B₂	3271	3271
24	B₂	3241	3241
25	B₂	1366	1366
26	B₂	1296	1296
27	B₂	1247	1247
28	B₂	1008	1008
29	B₂	871	871
30	B₂	829	829

Atom	x (Å)	y (Å)	z (Å)
C1	0.730	0.000	-1.007
C2	-0.730	0.000	-1.007
C3	0.000	1.076	-0.206
C4	0.000	-1.076	-0.206
C5	0.000	0.676	1.253
C6	0.000	-0.676	1.253
H7	1.477	0.000	-1.786
H8	-1.477	0.000	-1.786
H9	0.000	2.105	-0.543
H10	0.000	-2.105	-0.543
H11	0.000	1.355	2.093
H12	0.000	-1.355	2.093

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4599	1.5269	1.5269	2.4691	2.4691	1.0792	2.3406	2.2756	2.2756	3.4609	3.4609
C2	1.4599		1.5269	1.5269	2.4691	2.4691	2.3406	1.0792	2.2756	2.2756	3.4609	3.4609
C3	1.5269	1.5269		2.1516	1.5130	2.2796	2.4154	2.4154	1.0830	3.1985	2.3158	3.3458
C4	1.5269	1.5269	2.1516		2.2796	1.5130	2.4154	2.4154	3.1985	1.0830	3.3458	2.3158
C5	2.4691	2.4691	1.5130	2.2796		1.3514	3.4454	3.4454	2.2955	3.3104	1.0803	2.1976
C6	2.4691	2.4691	2.2796	1.5130	1.3514		3.4454	3.4454	3.3104	2.2955	2.1976	1.0803
H7	1.0792	2.3406	2.4154	2.4154	3.4454	3.4454		2.9547	2.8559	2.8559	4.3657	4.3657
H8	2.3406	1.0792	2.4154	2.4154	3.4454	3.4454	2.9547		2.8559	2.8559	4.3657	4.3657
H9	2.2756	2.2756	1.0830	3.1985	2.2955	3.3104	2.8559	2.8559		4.2098	2.7407	4.3499
H10	2.2756	2.2756	3.1985	1.0830	3.3104	2.2955	2.8559	2.8559	4.2098		4.3499	2.7407
H11	3.4609	3.4609	2.3158	3.3458	1.0803	2.1976	4.3657	4.3657	2.7407	4.3499		2.7103
H12	3.4609	3.4609	3.3458	2.3158	2.1976	1.0803	4.3657	4.3657	4.3499	2.7407	2.7103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.441	C1	C2	C4	61.441
C1	C2	H8	133.835	C1	C3	C2	57.118
C1	C3	C5	108.632	C1	C3	H9	120.413
C1	C4	C2	57.118	C1	C4	C6	108.632
C1	C4	H10	120.413	C2	C1	C3	61.441
C2	C1	C4	61.441	C2	C1	H7	133.835
C2	C3	C5	108.632	C2	C3	H9	120.413
C2	C4	C6	108.632	C2	C4	H10	120.413
C3	C1	C4	89.586	C3	C1	H7	135.188
C3	C2	C4	89.586	C3	C2	H8	135.188
C3	C5	C6	105.333	C3	C5	H11	125.691
C4	C1	H7	135.188	C4	C2	H8	135.188
C4	C6	C5	105.333	C4	C6	H12	125.691
C5	C3	H9	123.474	C5	C6	H12	128.975
C6	C4	H10	123.474	C6	C5	H11	128.975

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: QCISD(T)=FULL/6-31+G**

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)=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)