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	hartrees
Energy at 0K	-229.744856
Energy at 298.15K	-229.751459
HF Energy	-229.265871
Nuclear repulsion energy	212.307613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3371	3150	1.85
2	A₁	3340	3121	9.31
3	A₁	3304	3088	2.83
4	A₁	1680	1569	2.23
5	A₁	1403	1311	0.19
6	A₁	1201	1123	0.23
7	A₁	1174	1097	4.08
8	A₁	1033	965	0.79
9	A₁	936	875	2.82
10	A₁	857	801	9.68
11	A₁	745	696	0.03
12	A₂	1209	1130	0.00
13	A₂	1004	938	0.00
14	A₂	980	916	0.00
15	A₂	792	740	0.00
16	A₂	555	519	0.00
17	B₁	3348	3129	3.70
18	B₁	1192	1114	26.19
19	B₁	1094	1022	0.31
20	B₁	799	747	103.41
21	B₁	672	628	1.95
22	B₁	538	503	14.32
23	B₂	3312	3095	10.10
24	B₂	3300	3083	5.66
25	B₂	1401	1309	9.20
26	B₂	1326	1239	0.00
27	B₂	1256	1174	1.67
28	B₂	1009	943	0.02
29	B₂	899	840	0.00
30	B₂	838	783	12.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.740	0.000	-1.026
C2	-0.740	0.000	-1.026
C3	0.000	1.089	-0.204
C4	0.000	-1.089	-0.204
C5	0.000	0.667	1.259
C6	0.000	-0.667	1.259
H7	1.527	0.000	-1.751
H8	-1.527	0.000	-1.751
H9	0.000	2.119	-0.522
H10	0.000	-2.119	-0.522
H11	0.000	1.346	2.095
H12	0.000	-1.346	2.095

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4790	1.5520	1.5520	2.4923	2.4923	1.0710	2.3800	2.3002	2.3002	3.4779	3.4779
C2	1.4790		1.5520	1.5520	2.4923	2.4923	2.3800	1.0710	2.3002	2.3002	3.4779	3.4779
C3	1.5520	1.5520		2.1780	1.5221	2.2856	2.4318	2.4318	1.0778	3.2236	2.3129	3.3483
C4	1.5520	1.5520	2.1780		2.2856	1.5221	2.4318	2.4318	3.2236	1.0778	3.3483	2.3129
C5	2.4923	2.4923	1.5221	2.2856		1.3347	3.4408	3.4408	2.2972	3.3066	1.0766	2.1797
C6	2.4923	2.4923	2.2856	1.5221	1.3347		3.4408	3.4408	3.3066	2.2972	2.1797	1.0766
H7	1.0710	2.3800	2.4318	2.4318	3.4408	3.4408		3.0542	2.8869	2.8869	4.3517	4.3517
H8	2.3800	1.0710	2.4318	2.4318	3.4408	3.4408	3.0542		2.8869	2.8869	4.3517	4.3517
H9	2.3002	2.3002	1.0778	3.2236	2.2972	3.3066	2.8869	2.8869		4.2378	2.7285	4.3415
H10	2.3002	2.3002	3.2236	1.0778	3.3066	2.2972	2.8869	2.8869	4.2378		4.3415	2.7285
H11	3.4779	3.4779	2.3129	3.3483	1.0766	2.1797	4.3517	4.3517	2.7285	4.3415		2.6911
H12	3.4779	3.4779	3.3483	2.3129	2.1797	1.0766	4.3517	4.3517	4.3415	2.7285	2.6911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.543	C1	C2	C4	61.543
C1	C2	H8	137.341	C1	C3	C2	56.914
C1	C3	C5	108.334	C1	C3	H9	120.947
C1	C4	C2	56.914	C1	C4	C6	108.334
C1	C4	H10	120.947	C2	C1	C3	61.543
C2	C1	C4	61.543	C2	C1	H7	137.341
C2	C3	C5	108.334	C2	C3	H9	120.947
C2	C4	C6	108.334	C2	C4	H10	120.947
C3	C1	C4	89.128	C3	C1	H7	135.181
C3	C2	C4	89.128	C3	C2	H8	135.181
C3	C5	C6	106.083	C3	C5	H11	124.872
C4	C1	H7	135.181	C4	C2	H8	135.181
C4	C6	C5	106.083	C4	C6	H12	124.872
C5	C3	H9	123.240	C5	C6	H12	129.045
C6	C4	H10	123.240	C6	C5	H11	129.045

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)