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	hartrees
Energy at 0K	-231.705850
Energy at 298.15K	-231.712296
HF Energy	-230.646414
Nuclear repulsion energy	215.521808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3307	3140	4.36
2	A₁	3284	3118	3.11
3	A₁	3242	3078	1.28
4	A₁	1597	1516	4.20
5	A₁	1417	1345	0.00
6	A₁	1208	1147	3.35
7	A₁	1123	1066	2.73
8	A₁	1007	956	0.41
9	A₁	922	876	0.28
10	A₁	778	738	2.85
11	A₁	670	636	6.34
12	A₂	1136	1078	0.00
13	A₂	922	876	0.00
14	A₂	893	848	0.00
15	A₂	794	754	0.00
16	A₂	549	521	0.00
17	B₁	3267	3102	4.40
18	B₁	1131	1074	27.99
19	B₁	1010	959	0.03
20	B₁	773	734	94.09
21	B₁	633	601	1.34
22	B₁	519	493	11.48
23	B₂	3278	3112	1.96
24	B₂	3241	3077	13.91
25	B₂	1355	1286	5.97
26	B₂	1285	1220	3.07
27	B₂	1233	1170	2.15
28	B₂	1012	961	0.30
29	B₂	877	832	6.60
30	B₂	831	789	6.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	0.000	-0.999
C2	-0.724	0.000	-0.999
C3	0.000	1.068	-0.201
C4	0.000	-1.068	-0.201
C5	0.000	0.669	1.240
C6	0.000	-0.669	1.240
H7	1.462	0.000	-1.778
H8	-1.462	0.000	-1.778
H9	0.000	2.089	-0.541
H10	0.000	-2.089	-0.541
H11	0.000	1.341	2.076
H12	0.000	-1.341	2.076

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4487	1.5173	1.5173	2.4466	2.4466	1.0731	2.3214	2.2578	2.2578	3.4323	3.4323
C2	1.4487		1.5173	1.5173	2.4466	2.4466	2.3214	1.0731	2.2578	2.2578	3.4323	3.4323
C3	1.5173	1.5173		2.1364	1.4952	2.2575	2.4013	2.4013	1.0757	3.1753	2.2937	3.3153
C4	1.5173	1.5173	2.1364		2.2575	1.4952	2.4013	2.4013	3.1753	1.0757	3.3153	2.2937
C5	2.4466	2.4466	1.4952	2.2575		1.3388	3.4197	3.4197	2.2775	3.2833	1.0727	2.1776
C6	2.4466	2.4466	2.2575	1.4952	1.3388		3.4197	3.4197	3.2833	2.2775	2.1776	1.0727
H7	1.0731	2.3214	2.4013	2.4013	3.4197	3.4197		2.9250	2.8340	2.8340	4.3350	4.3350
H8	2.3214	1.0731	2.4013	2.4013	3.4197	3.4197	2.9250		2.8340	2.8340	4.3350	4.3350
H9	2.2578	2.2578	1.0757	3.1753	2.2775	3.2833	2.8340	2.8340		4.1776	2.7221	4.3145
H10	2.2578	2.2578	3.1753	1.0757	3.2833	2.2775	2.8340	2.8340	4.1776		4.3145	2.7221
H11	3.4323	3.4323	2.2937	3.3153	1.0727	2.1776	4.3350	4.3350	2.7221	4.3145		2.6823
H12	3.4323	3.4323	3.3153	2.2937	2.1776	1.0727	4.3350	4.3350	4.3145	2.7221	2.6823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.486	C1	C2	C4	61.486
C1	C2	H8	133.461	C1	C3	C2	57.028
C1	C3	C5	108.605	C1	C3	H9	120.116
C1	C4	C2	57.028	C1	C4	C6	108.605
C1	C4	H10	120.116	C2	C1	C3	61.486
C2	C1	C4	61.486	C2	C1	H7	133.461
C2	C3	C5	108.605	C2	C3	H9	120.116
C2	C4	C6	108.605	C2	C4	H10	120.116
C3	C1	C4	89.496	C3	C1	H7	135.239
C3	C2	C4	89.496	C3	C2	H8	135.239
C3	C5	C6	105.468	C3	C5	H11	125.762
C4	C1	H7	135.239	C4	C2	H8	135.239
C4	C6	C5	105.468	C4	C6	H12	125.762
C5	C3	H9	123.889	C5	C6	H12	128.770
C6	C4	H10	123.889	C6	C5	H11	128.770

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)