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	hartrees
Energy at 0K	-231.517667
Energy at 298.15K	-231.524088
HF Energy	-230.594724
Nuclear repulsion energy	214.527639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3312	3128	3.52
2	A₁	3294	3111	1.84
3	A₁	3254	3073	1.06
4	A₁	1593	1505	2.29
5	A₁	1416	1337	0.00
6	A₁	1205	1138	1.86
7	A₁	1123	1061	2.06
8	A₁	1004	948	0.37
9	A₁	926	874	0.03
10	A₁	778	735	2.04
11	A₁	675	638	6.49
12	A₂	1129	1067	0.00
13	A₂	920	869	0.00
14	A₂	880	831	0.00
15	A₂	803	758	0.00
16	A₂	543	513	0.00
17	B₁	3277	3095	3.63
18	B₁	1135	1072	23.73
19	B₁	1006	951	0.00
20	B₁	778	734	79.63
21	B₁	643	608	0.48
22	B₁	519	490	8.42
23	B₂	3286	3104	1.20
24	B₂	3254	3073	13.13
25	B₂	1350	1275	5.77
26	B₂	1278	1207	3.75
27	B₂	1231	1163	1.60
28	B₂	1010	954	0.21
29	B₂	875	826	6.66
30	B₂	824	779	5.88

Atom	x (Å)	y (Å)	z (Å)
C1	0.727	0.000	-1.005
C2	-0.727	0.000	-1.005
C3	0.000	1.071	-0.201
C4	0.000	-1.071	-0.201
C5	0.000	0.672	1.247
C6	0.000	-0.672	1.247
H7	1.475	0.000	-1.783
H8	-1.475	0.000	-1.783
H9	0.000	2.098	-0.544
H10	0.000	-2.098	-0.544
H11	0.000	1.352	2.085
H12	0.000	-1.352	2.085

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4543	1.5239	1.5239	2.4604	2.4604	1.0785	2.3351	2.2680	2.2680	3.4507	3.4507
C2	1.4543		1.5239	1.5239	2.4604	2.4604	2.3351	1.0785	2.2680	2.2680	3.4507	3.4507
C3	1.5239	1.5239		2.1422	1.5025	2.2663	2.4130	2.4130	1.0827	3.1877	2.3038	3.3314
C4	1.5239	1.5239	2.1422		2.2663	1.5025	2.4130	2.4130	3.1877	1.0827	3.3314	2.3038
C5	2.4604	2.4604	1.5025	2.2663		1.3437	3.4359	3.4359	2.2896	3.2986	1.0791	2.1902
C6	2.4604	2.4604	2.2663	1.5025	1.3437		3.4359	3.4359	3.2986	2.2896	2.1902	1.0791
H7	1.0785	2.3351	2.4130	2.4130	3.4359	3.4359		2.9496	2.8481	2.8481	4.3545	4.3545
H8	2.3351	1.0785	2.4130	2.4130	3.4359	3.4359	2.9496		2.8481	2.8481	4.3545	4.3545
H9	2.2680	2.2680	1.0827	3.1877	2.2896	3.2986	2.8481	2.8481		4.1963	2.7331	4.3375
H10	2.2680	2.2680	3.1877	1.0827	3.2986	2.2896	2.8481	2.8481	4.1963		4.3375	2.7331
H11	3.4507	3.4507	2.3038	3.3314	1.0791	2.1902	4.3545	4.3545	2.7331	4.3375		2.7032
H12	3.4507	3.4507	3.3314	2.3038	2.1902	1.0791	4.3545	4.3545	4.3375	2.7331	2.7032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.501	C1	C2	C4	61.501
C1	C2	H8	133.888	C1	C3	C2	56.999
C1	C3	C5	108.773	C1	C3	H9	119.987
C1	C4	C2	56.999	C1	C4	C6	108.773
C1	C4	H10	119.987	C2	C1	C3	61.501
C2	C1	C4	61.501	C2	C1	H7	133.888
C2	C3	C5	108.773	C2	C3	H9	119.987
C2	C4	C6	108.773	C2	C4	H10	119.987
C3	C1	C4	89.314	C3	C1	H7	135.316
C3	C2	C4	89.314	C3	C2	H8	135.316
C3	C5	C6	105.410	C3	C5	H11	125.548
C4	C1	H7	135.316	C4	C2	H8	135.316
C4	C6	C5	105.410	C4	C6	H12	125.548
C5	C3	H9	123.857	C5	C6	H12	129.042
C6	C4	H10	123.857	C6	C5	H11	129.042

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)