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	hartrees
Energy at 0K	-232.195811
Energy at 298.15K	-232.202210
HF Energy	-232.195811
Nuclear repulsion energy	214.436192

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3126	6.02
2	A₁	3216	3098	10.93
3	A₁	3190	3073	0.61
4	A₁	1617	1558	6.71
5	A₁	1406	1354	0.06
6	A₁	1198	1154	3.68
7	A₁	1120	1079	3.00
8	A₁	991	955	0.23
9	A₁	897	865	0.25
10	A₁	768	740	3.20
11	A₁	701	675	5.28
12	A₂	1124	1083	0.00
13	A₂	919	885	0.00
14	A₂	901	868	0.00
15	A₂	765	737	0.00
16	A₂	546	526	0.00
17	B₁	3197	3080	13.36
18	B₁	1120	1079	29.07
19	B₁	1007	970	0.06
20	B₁	758	730	97.55
21	B₁	633	610	0.20
22	B₁	512	493	13.30
23	B₂	3222	3104	5.30
24	B₂	3191	3075	23.38
25	B₂	1341	1292	6.46
26	B₂	1273	1226	1.66
27	B₂	1205	1161	3.11
28	B₂	984	948	0.15
29	B₂	863	831	2.73
30	B₂	827	797	13.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.721	0.000	-1.011
C2	-0.721	0.000	-1.011
C3	0.000	1.075	-0.202
C4	0.000	-1.075	-0.202
C5	0.000	0.667	1.250
C6	0.000	-0.667	1.250
H7	1.478	0.000	-1.781
H8	-1.478	0.000	-1.781
H9	0.000	2.103	-0.537
H10	0.000	-2.103	-0.537
H11	0.000	1.345	2.090
H12	0.000	-1.345	2.090

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4428	1.5262	1.5262	2.4651	2.4651	1.0799	2.3303	2.2735	2.2735	3.4561	3.4561
C2	1.4428		1.5262	1.5262	2.4651	2.4651	2.3303	1.0799	2.2735	2.2735	3.4561	3.4561
C3	1.5262	1.5262		2.1491	1.5079	2.2676	2.4153	2.4153	1.0819	3.1954	2.3078	3.3328
C4	1.5262	1.5262	2.1491		2.2676	1.5079	2.4153	2.4153	3.1954	1.0819	3.3328	2.3078
C5	2.4651	2.4651	1.5079	2.2676		1.3347	3.4380	3.4380	2.2923	3.2968	1.0794	2.1807
C6	2.4651	2.4651	2.2676	1.5079	1.3347		3.4380	3.4380	3.2968	2.2923	2.1807	1.0794
H7	1.0799	2.3303	2.4153	2.4153	3.4380	3.4380		2.9554	2.8560	2.8560	4.3569	4.3569
H8	2.3303	1.0799	2.4153	2.4153	3.4380	3.4380	2.9554		2.8560	2.8560	4.3569	4.3569
H9	2.2735	2.2735	1.0819	3.1954	2.2923	3.2968	2.8560	2.8560		4.2066	2.7340	4.3349
H10	2.2735	2.2735	3.1954	1.0819	3.2968	2.2923	2.8560	2.8560	4.2066		4.3349	2.7340
H11	3.4561	3.4561	2.3078	3.3328	1.0794	2.1807	4.3569	4.3569	2.7340	4.3349		2.6902
H12	3.4561	3.4561	3.3328	2.3078	2.1807	1.0794	4.3569	4.3569	4.3349	2.7340	2.6902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.793	C1	C2	C4	61.793
C1	C2	H8	134.453	C1	C3	C2	56.415
C1	C3	C5	108.673	C1	C3	H9	120.357
C1	C4	C2	56.415	C1	C4	C6	108.673
C1	C4	H10	120.357	C2	C1	C3	61.793
C2	C1	C4	61.793	C2	C1	H7	134.453
C2	C3	C5	108.673	C2	C3	H9	120.357
C2	C4	C6	108.673	C2	C4	H10	120.357
C3	C1	C4	89.506	C3	C1	H7	135.182
C3	C2	C4	89.506	C3	C2	H8	135.182
C3	C5	C6	105.668	C3	C5	H11	125.436
C4	C1	H7	135.182	C4	C2	H8	135.182
C4	C6	C5	105.668	C4	C6	H12	125.436
C5	C3	H9	123.702	C5	C6	H12	128.896
C6	C4	H10	123.702	C6	C5	H11	128.896

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYPultrafine/TZVP

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	-0.104
2	C	-0.104
3	C	-0.121
4	C	-0.121
5	C	-0.168
6	C	-0.168
7	H	0.133
8	H	0.133
9	H	0.152
10	H	0.152
11	H	0.108
12	H	0.108

<r²>	111.171
(<r²>)^1/2	10.544

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)