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	hartrees
Energy at 0K	-231.529967
Energy at 298.15K	-231.536306
HF Energy	-230.607713
Nuclear repulsion energy	214.146494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3105	7.04
2	A₁	3262	3089	7.36
3	A₁	3227	3056	1.38
4	A₁	1590	1506	2.04
5	A₁	1416	1341	0.04
6	A₁	1203	1140	2.73
7	A₁	1117	1058	3.85
8	A₁	1005	952	0.36
9	A₁	918	869	0.08
10	A₁	769	728	2.43
11	A₁	650	616	9.24
12	A₂	1123	1064	0.00
13	A₂	904	856	0.00
14	A₂	830	786	0.00
15	A₂	789	747	0.00
16	A₂	544	515	0.00
17	B₁	3244	3072	8.27
18	B₁	1123	1063	31.26
19	B₁	982	930	0.33
20	B₁	762	721	103.68
21	B₁	605	573	1.69
22	B₁	513	485	17.66
23	B₂	3254	3082	5.26
24	B₂	3227	3057	19.11
25	B₂	1354	1282	6.35
26	B₂	1280	1212	4.71
27	B₂	1232	1167	1.67
28	B₂	1009	956	0.15
29	B₂	875	829	7.90
30	B₂	831	787	6.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.730	0.000	-1.003
C2	-0.730	0.000	-1.003
C3	0.000	1.074	-0.203
C4	0.000	-1.074	-0.203
C5	0.000	0.674	1.248
C6	0.000	-0.674	1.248
H7	1.472	0.000	-1.792
H8	-1.472	0.000	-1.792
H9	0.000	2.103	-0.548
H10	0.000	-2.103	-0.548
H11	0.000	1.352	2.092
H12	0.000	-1.352	2.092

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4601	1.5254	1.5254	2.4607	2.4607	1.0825	2.3388	2.2722	2.2722	3.4559	3.4559
C2	1.4601		1.5254	1.5254	2.4607	2.4607	2.3388	1.0825	2.2722	2.2722	3.4559	3.4559
C3	1.5254	1.5254		2.1473	1.5046	2.2712	2.4175	2.4175	1.0856	3.1953	2.3118	3.3392
C4	1.5254	1.5254	2.1473		2.2712	1.5046	2.4175	2.4175	3.1953	1.0856	3.3392	2.3118
C5	2.4607	2.4607	1.5046	2.2712		1.3481	3.4438	3.4438	2.2949	3.3070	1.0828	2.1948
C6	2.4607	2.4607	2.2712	1.5046	1.3481		3.4438	3.4438	3.3070	2.2949	2.1948	1.0828
H7	1.0825	2.3388	2.4175	2.4175	3.4438	3.4438		2.9438	2.8524	2.8524	4.3680	4.3680
H8	2.3388	1.0825	2.4175	2.4175	3.4438	3.4438	2.9438		2.8524	2.8524	4.3680	4.3680
H9	2.2722	2.2722	1.0856	3.1953	2.2949	3.3070	2.8524	2.8524		4.2059	2.7450	4.3481
H10	2.2722	2.2722	3.1953	1.0856	3.3070	2.2949	2.8524	2.8524	4.2059		4.3481	2.7450
H11	3.4559	3.4559	2.3118	3.3392	1.0828	2.1948	4.3680	4.3680	2.7450	4.3481		2.7036
H12	3.4559	3.4559	3.3392	2.3118	2.1948	1.0828	4.3680	4.3680	4.3481	2.7450	2.7036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.406	C1	C2	C4	61.406
C1	C2	H8	133.256	C1	C3	C2	57.189
C1	C3	C5	108.607	C1	C3	H9	120.031
C1	C4	C2	57.189	C1	C4	C6	108.607
C1	C4	H10	120.031	C2	C1	C3	61.406
C2	C1	C4	61.406	C2	C1	H7	133.256
C2	C3	C5	108.607	C2	C3	H9	120.031
C2	C4	C6	108.607	C2	C4	H10	120.031
C3	C1	C4	89.477	C3	C1	H7	135.254
C3	C2	C4	89.477	C3	C2	H8	135.254
C3	C5	C6	105.402	C3	C5	H11	125.850
C4	C1	H7	135.254	C4	C2	H8	135.254
C4	C6	C5	105.402	C4	C6	H12	125.850
C5	C3	H9	123.941	C5	C6	H12	128.748
C6	C4	H10	123.941	C6	C5	H11	128.748

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)