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	hartrees
Energy at 0K	-230.714490
Energy at 298.15K	-230.720679
HF Energy	-230.714490
Nuclear repulsion energy	210.534328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3176	3.80
2	A₁	3178	3161	21.45
3	A₁	3151	3133	0.17
4	A₁	1556	1547	2.58
5	A₁	1308	1301	0.18
6	A₁	1134	1128	0.82
7	A₁	1101	1095	4.50
8	A₁	970	965	0.26
9	A₁	855	850	0.93
10	A₁	769	765	9.85
11	A₁	686	682	0.43
12	A₂	1094	1088	0.00
13	A₂	905	900	0.00
14	A₂	887	882	0.00
15	A₂	697	693	0.00
16	A₂	515	513	0.00
17	B₁	3153	3135	14.50
18	B₁	1080	1074	29.75
19	B₁	984	979	0.60
20	B₁	723	719	80.16
21	B₁	588	585	2.25
22	B₁	499	496	12.59
23	B₂	3166	3148	12.66
24	B₂	3153	3135	10.08
25	B₂	1310	1302	7.39
26	B₂	1238	1232	0.00
27	B₂	1139	1132	3.18
28	B₂	942	937	0.03
29	B₂	850	845	0.08
30	B₂	789	785	13.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.744	0.000	-1.034
C2	-0.744	0.000	-1.034
C3	0.000	1.101	-0.199
C4	0.000	-1.101	-0.199
C5	0.000	0.676	1.266
C6	0.000	-0.676	1.266
H7	1.531	0.000	-1.779
H8	-1.531	0.000	-1.779
H9	0.000	2.137	-0.529
H10	0.000	-2.137	-0.529
H11	0.000	1.358	2.111
H12	0.000	-1.358	2.111

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4873	1.5688	1.5688	2.5101	2.5101	1.0841	2.3937	2.3188	2.3188	3.5059	3.5059
C2	1.4873		1.5688	1.5688	2.5101	2.5101	2.3937	1.0841	2.3188	2.3188	3.5059	3.5059
C3	1.5688	1.5688		2.2014	1.5260	2.3029	2.4600	2.4600	1.0879	3.2549	2.3252	3.3742
C4	1.5688	1.5688	2.2014		2.3029	1.5260	2.4600	2.4600	3.2549	1.0879	3.3742	2.3252
C5	2.5101	2.5101	1.5260	2.3029		1.3512	3.4749	3.4749	2.3151	3.3370	1.0864	2.2022
C6	2.5101	2.5101	2.3029	1.5260	1.3512		3.4749	3.4749	3.3370	2.3151	2.2022	1.0864
H7	1.0841	2.3937	2.4600	2.4600	3.4749	3.4749		3.0621	2.9114	2.9114	4.3961	4.3961
H8	2.3937	1.0841	2.4600	2.4600	3.4749	3.4749	3.0621		2.9114	2.9114	4.3961	4.3961
H9	2.3188	2.3188	1.0879	3.2549	2.3151	3.3370	2.9114	2.9114		4.2749	2.7531	4.3806
H10	2.3188	2.3188	3.2549	1.0879	3.3370	2.3151	2.9114	2.9114	4.2749		4.3806	2.7531
H11	3.5059	3.5059	2.3252	3.3742	1.0864	2.2022	4.3961	4.3961	2.7531	4.3806		2.7159
H12	3.5059	3.5059	3.3742	2.3252	2.2022	1.0864	4.3961	4.3961	4.3806	2.7531	2.7159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.704	C1	C2	C4	61.704
C1	C2	H8	136.575	C1	C3	C2	56.592
C1	C3	C5	108.389	C1	C3	H9	120.497
C1	C4	C2	56.592	C1	C4	C6	108.389
C1	C4	H10	120.497	C2	C1	C3	61.704
C2	C1	C4	61.704	C2	C1	H7	136.575
C2	C3	C5	108.389	C2	C3	H9	120.497
C2	C4	C6	108.389	C2	C4	H10	120.497
C3	C1	C4	89.114	C3	C1	H7	135.233
C3	C2	C4	89.114	C3	C2	H8	135.233
C3	C5	C6	106.177	C3	C5	H11	124.911
C4	C1	H7	135.233	C4	C2	H8	135.233
C4	C6	C5	106.177	C4	C6	H12	124.911
C5	C3	H9	123.810	C5	C6	H12	128.912
C6	C4	H10	123.810	C6	C5	H11	128.912

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: BLYP/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	-0.140
2	C	-0.140
3	C	-0.238
4	C	-0.238
5	C	-0.079
6	C	-0.079
7	H	0.143
8	H	0.143
9	H	0.161
10	H	0.161
11	H	0.153
12	H	0.153

<r²>	113.950
(<r²>)^1/2	10.675

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)