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	hartrees
Energy at 0K	-229.834906
Energy at 298.15K	-229.841322
HF Energy	-229.262948
Nuclear repulsion energy	210.744255

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3191	2.70
2	A₁	3244	3154	9.38
3	A₁	3216	3127	3.64
4	A₁	1603	1559	1.38
5	A₁	1357	1319	0.14
6	A₁	1160	1128	0.05
7	A₁	1128	1097	3.37
8	A₁	999	972	0.81
9	A₁	901	876	3.69
10	A₁	831	808	8.90
11	A₁	710	691	0.13
12	A₂	1170	1137	0.00
13	A₂	965	939	0.00
14	A₂	897	872	0.00
15	A₂	757	736	0.00
16	A₂	529	514	0.00
17	B₁	3261	3170	4.42
18	B₁	1152	1120	26.10
19	B₁	1049	1020	0.88
20	B₁	753	733	87.93
21	B₁	634	617	0.10
22	B₁	518	504	15.59
23	B₂	3220	3131	15.15
24	B₂	3208	3120	1.27
25	B₂	1356	1319	8.65
26	B₂	1284	1248	0.00
27	B₂	1224	1190	0.84
28	B₂	974	947	0.02
29	B₂	871	847	0.03
30	B₂	810	787	9.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	0.000	-1.031
C2	-0.747	0.000	-1.031
C3	0.000	1.097	-0.206
C4	0.000	-1.097	-0.206
C5	0.000	0.674	1.267
C6	0.000	-0.674	1.267
H7	1.540	0.000	-1.762
H8	-1.540	0.000	-1.762
H9	0.000	2.133	-0.529
H10	0.000	-2.133	-0.529
H11	0.000	1.357	2.109
H12	0.000	-1.357	2.109

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4944	1.5630	1.5630	2.5086	2.5086	1.0781	2.4008	2.3151	2.3151	3.5014	3.5014
C2	1.4944		1.5630	1.5630	2.5086	2.5086	2.4008	1.0781	2.3151	2.3151	3.5014	3.5014
C3	1.5630	1.5630		2.1941	1.5323	2.3033	2.4486	2.4486	1.0851	3.2461	2.3294	3.3735
C4	1.5630	1.5630	2.1941		2.3033	1.5323	2.4486	2.4486	3.2461	1.0851	3.3735	2.3294
C5	2.5086	2.5086	1.5323	2.3033		1.3479	3.4639	3.4639	2.3139	3.3323	1.0843	2.1985
C6	2.5086	2.5086	2.3033	1.5323	1.3479		3.4639	3.4639	3.3323	2.3139	2.1985	1.0843
H7	1.0781	2.4008	2.4486	2.4486	3.4639	3.4639		3.0792	2.9052	2.9052	4.3814	4.3814
H8	2.4008	1.0781	2.4486	2.4486	3.4639	3.4639	3.0792		2.9052	2.9052	4.3814	4.3814
H9	2.3151	2.3151	1.0851	3.2461	2.3139	3.3323	2.9052	2.9052		4.2659	2.7499	4.3748
H10	2.3151	2.3151	3.2461	1.0851	3.3323	2.3139	2.9052	2.9052	4.2659		4.3748	2.7499
H11	3.5014	3.5014	2.3294	3.3735	1.0843	2.1985	4.3814	4.3814	2.7499	4.3748		2.7138
H12	3.5014	3.5014	3.3735	2.3294	2.1985	1.0843	4.3814	4.3814	4.3748	2.7499	2.7138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.441	C1	C2	C4	61.441
C1	C2	H8	137.308	C1	C3	C2	57.119
C1	C3	C5	108.278	C1	C3	H9	120.847
C1	C4	C2	57.119	C1	C4	C6	108.278
C1	C4	H10	120.847	C2	C1	C3	61.441
C2	C1	C4	61.441	C2	C1	H7	137.308
C2	C3	C5	108.278	C2	C3	H9	120.847
C2	C4	C6	108.278	C2	C4	H10	120.847
C3	C1	C4	89.161	C3	C1	H7	135.185
C3	C2	C4	89.161	C3	C2	H8	135.185
C3	C5	C6	106.030	C3	C5	H11	124.931
C4	C1	H7	135.185	C4	C2	H8	135.185
C4	C6	C5	106.030	C4	C6	H12	124.931
C5	C3	H9	123.363	C5	C6	H12	129.038
C6	C4	H10	123.363	C6	C5	H11	129.038

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CCD/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: CCD/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)