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	hartrees
Energy at 0K	-231.503197
Energy at 298.15K	-231.509693
HF Energy	-230.638008
Nuclear repulsion energy	214.581708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3315	3100	2.88
2	A₁	3310	3095	9.63
3	A₁	3262	3051	2.20
4	A₁	1650	1543	5.81
5	A₁	1442	1349	0.38
6	A₁	1221	1142	2.54
7	A₁	1140	1066	1.77
8	A₁	1011	945	0.19
9	A₁	931	871	0.37
10	A₁	790	739	2.60
11	A₁	708	662	4.92
12	A₂	1154	1079	0.00
13	A₂	921	862	0.00
14	A₂	903	845	0.00
15	A₂	809	757	0.00
16	A₂	551	515	0.00
17	B₁	3292	3079	7.13
18	B₁	1159	1084	25.20
19	B₁	1023	956	0.05
20	B₁	773	723	97.66
21	B₁	641	599	2.65
22	B₁	519	486	15.40
23	B₂	3289	3076	6.30
24	B₂	3262	3051	20.68
25	B₂	1375	1286	5.69
26	B₂	1307	1222	2.13
27	B₂	1253	1172	1.14
28	B₂	1012	947	0.11
29	B₂	878	821	4.56
30	B₂	842	787	7.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	0.000	-1.006
C2	-0.724	0.000	-1.006
C3	0.000	1.073	-0.205
C4	0.000	-1.073	-0.205
C5	0.000	0.668	1.251
C6	0.000	-0.668	1.251
H7	1.473	0.000	-1.778
H8	-1.473	0.000	-1.778
H9	0.000	2.098	-0.544
H10	0.000	-2.098	-0.544
H11	0.000	1.345	2.089
H12	0.000	-1.345	2.089

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4485	1.5220	1.5220	2.4625	2.4625	1.0755	2.3289	2.2671	2.2671	3.4515	3.4515
C2	1.4485		1.5220	1.5220	2.4625	2.4625	2.3289	1.0755	2.2671	2.2671	3.4515	3.4515
C3	1.5220	1.5220		2.1452	1.5110	2.2693	2.4072	2.4072	1.0796	3.1885	2.3102	3.3328
C4	1.5220	1.5220	2.1452		2.2693	1.5110	2.4072	2.4072	3.1885	1.0796	3.3328	2.3102
C5	2.4625	2.4625	1.5110	2.2693		1.3363	3.4337	3.4337	2.2941	3.2970	1.0774	2.1807
C6	2.4625	2.4625	2.2693	1.5110	1.3363		3.4337	3.4337	3.2970	2.2941	2.1807	1.0774
H7	1.0755	2.3289	2.4072	2.4072	3.4337	3.4337		2.9460	2.8452	2.8452	4.3513	4.3513
H8	2.3289	1.0755	2.4072	2.4072	3.4337	3.4337	2.9460		2.8452	2.8452	4.3513	4.3513
H9	2.2671	2.2671	1.0796	3.1885	2.2941	3.2970	2.8452	2.8452		4.1958	2.7379	4.3339
H10	2.2671	2.2671	3.1885	1.0796	3.2970	2.2941	2.8452	2.8452	4.1958		4.3339	2.7379
H11	3.4515	3.4515	2.3102	3.3328	1.0774	2.1807	4.3513	4.3513	2.7379	4.3339		2.6900
H12	3.4515	3.4515	3.3328	2.3102	2.1807	1.0774	4.3513	4.3513	4.3339	2.7379	2.6900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.586	C1	C2	C4	61.586
C1	C2	H8	134.121	C1	C3	C2	56.827
C1	C3	C5	108.567	C1	C3	H9	120.286
C1	C4	C2	56.827	C1	C4	C6	108.567
C1	C4	H10	120.286	C2	C1	C3	61.586
C2	C1	C4	61.586	C2	C1	H7	134.121
C2	C3	C5	108.567	C2	C3	H9	120.286
C2	C4	C6	108.567	C2	C4	H10	120.286
C3	C1	C4	89.615	C3	C1	H7	135.157
C3	C2	C4	89.615	C3	C2	H8	135.157
C3	C5	C6	105.526	C3	C5	H11	125.555
C4	C1	H7	135.157	C4	C2	H8	135.157
C4	C6	C5	105.526	C4	C6	H12	125.555
C5	C3	H9	123.788	C5	C6	H12	128.920
C6	C4	H10	123.788	C6	C5	H11	128.920

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP3/TZVP

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: MP3/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)