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	hartrees
Energy at 0K	-231.453819
Energy at 298.15K	-231.460229
HF Energy	-230.593655
Nuclear repulsion energy	212.502930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3155	3.45
2	A₁	3266	3151	9.78
3	A₁	3220	3106	2.08
4	A₁	1625	1567	7.51
5	A₁	1423	1373	0.75
6	A₁	1194	1151	3.00
7	A₁	1116	1077	1.52
8	A₁	993	958	0.08
9	A₁	926	893	0.37
10	A₁	768	741	2.99
11	A₁	687	663	5.38
12	A₂	1128	1088	0.00
13	A₂	912	879	0.00
14	A₂	880	848	0.00
15	A₂	800	771	0.00
16	A₂	533	514	0.00
17	B₁	3248	3133	7.35
18	B₁	1133	1092	21.94
19	B₁	996	961	0.00
20	B₁	764	737	92.56
21	B₁	636	613	3.73
22	B₁	506	488	13.11
23	B₂	3244	3129	7.58
24	B₂	3220	3106	20.09
25	B₂	1349	1301	4.48
26	B₂	1283	1238	3.68
27	B₂	1229	1186	0.42
28	B₂	994	958	0.36
29	B₂	862	832	5.51
30	B₂	821	792	6.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.734	0.000	-1.013
C2	-0.734	0.000	-1.013
C3	0.000	1.082	-0.207
C4	0.000	-1.082	-0.207
C5	0.000	0.676	1.259
C6	0.000	-0.676	1.259
H7	1.495	0.000	-1.794
H8	-1.495	0.000	-1.794
H9	0.000	2.121	-0.548
H10	0.000	-2.121	-0.548
H11	0.000	1.360	2.109
H12	0.000	-1.360	2.109

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4690	1.5367	1.5367	2.4822	2.4822	1.0894	2.3618	2.2919	2.2919	3.4844	3.4844
C2	1.4690		1.5367	1.5367	2.4822	2.4822	2.3618	1.0894	2.2919	2.2919	3.4844	3.4844
C3	1.5367	1.5367		2.1643	1.5209	2.2893	2.4339	2.4339	1.0930	3.2208	2.3328	3.3656
C4	1.5367	1.5367	2.1643		2.2893	1.5209	2.4339	2.4339	3.2208	1.0930	3.3656	2.3328
C5	2.4822	2.4822	1.5209	2.2893		1.3526	3.4657	3.4657	2.3133	3.3299	1.0910	2.2065
C6	2.4822	2.4822	2.2893	1.5209	1.3526		3.4657	3.4657	3.3299	2.3133	2.2065	1.0910
H7	1.0894	2.3618	2.4339	2.4339	3.4657	3.4657		2.9895	2.8780	2.8780	4.3952	4.3952
H8	2.3618	1.0894	2.4339	2.4339	3.4657	3.4657	2.9895		2.8780	2.8780	4.3952	4.3952
H9	2.2919	2.2919	1.0930	3.2208	2.3133	3.3299	2.8780	2.8780		4.2411	2.7643	4.3789
H10	2.2919	2.2919	3.2208	1.0930	3.3299	2.3133	2.8780	2.8780	4.2411		4.3789	2.7643
H11	3.4844	3.4844	2.3328	3.3656	1.0910	2.2065	4.3952	4.3952	2.7643	4.3789		2.7193
H12	3.4844	3.4844	3.3656	2.3328	2.2065	1.0910	4.3952	4.3952	4.3789	2.7643	2.7193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.447	C1	C2	C4	61.447
C1	C2	H8	134.256	C1	C3	C2	57.106
C1	C3	C5	108.544	C1	C3	H9	120.335
C1	C4	C2	57.106	C1	C4	C6	108.544
C1	C4	H10	120.335	C2	C1	C3	61.447
C2	C1	C4	61.447	C2	C1	H7	134.256
C2	C3	C5	108.544	C2	C3	H9	120.335
C2	C4	C6	108.544	C2	C4	H10	120.335
C3	C1	C4	89.534	C3	C1	H7	135.200
C3	C2	C4	89.534	C3	C2	H8	135.200
C3	C5	C6	105.476	C3	C5	H11	125.741
C4	C1	H7	135.200	C4	C2	H8	135.200
C4	C6	C5	105.476	C4	C6	H12	125.741
C5	C3	H9	123.674	C5	C6	H12	128.782
C6	C4	H10	123.674	C6	C5	H11	128.782

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CCD/aug-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: CCD/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)