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	hartrees
Energy at 0K	-231.464260
Energy at 298.15K	-231.470575
HF Energy	-230.585028
Nuclear repulsion energy	212.012809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3260	3152
2	A₁	3241	3133
3	A₁	3205	3099
4	A₁	1584	1531
5	A₁	1399	1353
6	A₁	1176	1137
7	A₁	1096	1060
8	A₁	979	946
9	A₁	908	878
10	A₁	755	730
11	A₁	659	637
12	A₂	1108	1071
13	A₂	904	874
14	A₂	852	823
15	A₂	783	757
16	A₂	530	513
17	B₁	3223	3116
18	B₁	1117	1080
19	B₁	982	949
20	B₁	750	725
21	B₁	620	599
22	B₁	508	491
23	B₂	3233	3126
24	B₂	3205	3099
25	B₂	1337	1292
26	B₂	1266	1224
27	B₂	1212	1172
28	B₂	979	947
29	B₂	852	824
30	B₂	812	785

Atom	x (Å)	y (Å)	z (Å)
C1	0.738	0.000	-1.014
C2	-0.738	0.000	-1.014
C3	0.000	1.083	-0.206
C4	0.000	-1.083	-0.206
C5	0.000	0.680	1.260
C6	0.000	-0.680	1.260
H7	1.496	0.000	-1.803
H8	-1.496	0.000	-1.803
H9	0.000	2.125	-0.549
H10	0.000	-2.125	-0.549
H11	0.000	1.367	2.112
H12	0.000	-1.367	2.112

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4765	1.5401	1.5401	2.4861	2.4861	1.0942	2.3698	2.2972	2.2972	3.4910	3.4910
C2	1.4765		1.5401	1.5401	2.4861	2.4861	2.3698	1.0942	2.2972	2.2972	3.4910	3.4910
C3	1.5401	1.5401		2.1664	1.5203	2.2932	2.4421	2.4421	1.0969	3.2265	2.3351	3.3727
C4	1.5401	1.5401	2.1664		2.2932	1.5203	2.4421	2.4421	3.2265	1.0969	3.3727	2.3351
C5	2.4861	2.4861	1.5203	2.2932		1.3605	3.4765	3.4765	2.3152	3.3380	1.0942	2.2173
C6	2.4861	2.4861	2.2932	1.5203	1.3605		3.4765	3.4765	3.3380	2.3152	2.2173	1.0942
H7	1.0942	2.3698	2.4421	2.4421	3.4765	3.4765		2.9926	2.8858	2.8858	4.4087	4.4087
H8	2.3698	1.0942	2.4421	2.4421	3.4765	3.4765	2.9926		2.8858	2.8858	4.4087	4.4087
H9	2.2972	2.2972	1.0969	3.2265	2.3152	3.3380	2.8858	2.8858		4.2500	2.7668	4.3902
H10	2.2972	2.2972	3.2265	1.0969	3.3380	2.3152	2.8858	2.8858	4.2500		4.3902	2.7668
H11	3.4910	3.4910	2.3351	3.3727	1.0942	2.2173	4.4087	4.4087	2.7668	4.3902		2.7338
H12	3.4910	3.4910	3.3727	2.3351	2.2173	1.0942	4.4087	4.4087	4.3902	2.7668	2.7338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.356	C1	C2	C4	61.356
C1	C2	H8	133.852	C1	C3	C2	57.289
C1	C3	C5	108.647	C1	C3	H9	120.255
C1	C4	C2	57.289	C1	C4	C6	108.647
C1	C4	H10	120.255	C2	C1	C3	61.356
C2	C1	C4	61.356	C2	C1	H7	133.852
C2	C3	C5	108.647	C2	C3	H9	120.255
C2	C4	C6	108.647	C2	C4	H10	120.255
C3	C1	C4	89.389	C3	C1	H7	135.287
C3	C2	C4	89.389	C3	C2	H8	135.287
C3	C5	C6	105.369	C3	C5	H11	125.760
C4	C1	H7	135.287	C4	C2	H8	135.287
C4	C6	C5	105.369	C4	C6	H12	125.760
C5	C3	H9	123.596	C5	C6	H12	128.870
C6	C4	H10	123.596	C6	C5	H11	128.870

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP4/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: MP4/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)