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	hartrees
Energy at 0K	-230.831829
Energy at 298.15K	-230.838232
HF Energy	-230.831829
Nuclear repulsion energy	212.271772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3157	0.04
2	A₁	3273	3148	15.93
3	A₁	3237	3114	1.18
4	A₁	1620	1559	2.32
5	A₁	1357	1306	0.34
6	A₁	1173	1128	1.28
7	A₁	1138	1094	4.54
8	A₁	1003	965	0.37
9	A₁	896	862	0.95
10	A₁	805	775	11.15
11	A₁	722	694	0.28
12	A₂	1142	1099	0.00
13	A₂	953	917	0.00
14	A₂	937	902	0.00
15	A₂	746	717	0.00
16	A₂	538	517	0.00
17	B₁	3252	3129	7.97
18	B₁	1126	1083	30.15
19	B₁	1032	993	0.24
20	B₁	763	734	93.39
21	B₁	631	607	1.90
22	B₁	517	498	13.62
23	B₂	3251	3127	7.73
24	B₂	3237	3114	9.35
25	B₂	1352	1300	8.50
26	B₂	1280	1231	0.00
27	B₂	1189	1143	3.15
28	B₂	980	943	0.00
29	B₂	876	842	0.13
30	B₂	820	789	14.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.737	0.000	-1.025
C2	-0.737	0.000	-1.025
C3	0.000	1.091	-0.200
C4	0.000	-1.091	-0.200
C5	0.000	0.670	1.257
C6	0.000	-0.670	1.257
H7	1.521	0.000	-1.762
H8	-1.521	0.000	-1.762
H9	0.000	2.122	-0.524
H10	0.000	-2.122	-0.524
H11	0.000	1.348	2.096
H12	0.000	-1.348	2.096

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4746	1.5536	1.5536	2.4897	2.4897	1.0759	2.3757	2.3012	2.3012	3.4788	3.4788
C2	1.4746		1.5536	1.5536	2.4897	2.4897	2.3757	1.0759	2.3012	2.3012	3.4788	3.4788
C3	1.5536	1.5536		2.1813	1.5164	2.2850	2.4378	2.4378	1.0807	3.2285	2.3106	3.3495
C4	1.5536	1.5536	2.1813		2.2850	1.5164	2.4378	2.4378	3.2285	1.0807	3.3495	2.3106
C5	2.4897	2.4897	1.5164	2.2850		1.3395	3.4460	3.4460	2.2978	3.3112	1.0791	2.1853
C6	2.4897	2.4897	2.2850	1.5164	1.3395		3.4460	3.4460	3.3112	2.2978	2.1853	1.0791
H7	1.0759	2.3757	2.4378	2.4378	3.4460	3.4460		3.0426	2.8891	2.8891	4.3607	4.3607
H8	2.3757	1.0759	2.4378	2.4378	3.4460	3.4460	3.0426		2.8891	2.8891	4.3607	4.3607
H9	2.3012	2.3012	1.0807	3.2285	2.2978	3.3112	2.8891	2.8891		4.2431	2.7323	4.3479
H10	2.3012	2.3012	3.2285	1.0807	3.3112	2.2978	2.8891	2.8891	4.2431		4.3479	2.7323
H11	3.4788	3.4788	2.3106	3.3495	1.0791	2.1853	4.3607	4.3607	2.7323	4.3479		2.6958
H12	3.4788	3.4788	3.3495	2.3106	2.1853	1.0791	4.3607	4.3607	4.3479	2.7323	2.6958

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.668	C1	C2	C4	61.668
C1	C2	H8	136.774	C1	C3	C2	56.663
C1	C3	C5	108.377	C1	C3	H9	120.687
C1	C4	C2	56.663	C1	C4	C6	108.377
C1	C4	H10	120.687	C2	C1	C3	61.668
C2	C1	C4	61.668	C2	C1	H7	136.774
C2	C3	C5	108.377	C2	C3	H9	120.687
C2	C4	C6	108.377	C2	C4	H10	120.687
C3	C1	C4	89.179	C3	C1	H7	135.191
C3	C2	C4	89.179	C3	C2	H8	135.191
C3	C5	C6	106.115	C3	C5	H11	124.951
C4	C1	H7	135.191	C4	C2	H8	135.191
C4	C6	C5	106.115	C4	C6	H12	124.951
C5	C3	H9	123.576	C5	C6	H12	128.934
C6	C4	H10	123.576	C6	C5	H11	128.934

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.158
2	C	-0.158
3	C	-0.269
4	C	-0.269
5	C	-0.097
6	C	-0.097
7	H	0.165
8	H	0.165
9	H	0.182
10	H	0.182
11	H	0.177
12	H	0.177

<r²>	112.400
(<r²>)^1/2	10.602

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYP/3-21G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)