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	hartrees
Energy at 0K	-230.589527
Energy at 298.15K	-230.596310
HF Energy	-230.589527
Nuclear repulsion energy	215.074076

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3408	3094	8.81
2	A₁	3390	3078	7.79
3	A₁	3342	3034	2.31
4	A₁	1779	1615	4.91
5	A₁	1536	1395	0.79
6	A₁	1282	1164	2.90
7	A₁	1198	1088	2.10
8	A₁	1050	954	0.04
9	A₁	989	898	0.08
10	A₁	826	750	4.05
11	A₁	765	695	5.07
12	A₂	1220	1108	0.00
13	A₂	1034	939	0.00
14	A₂	984	893	0.00
15	A₂	870	790	0.00
16	A₂	583	529	0.00
17	B₁	3370	3060	7.83
18	B₁	1235	1121	18.40
19	B₁	1101	1000	0.99
20	B₁	839	762	109.26
21	B₁	716	650	0.39
22	B₁	551	500	10.47
23	B₂	3379	3068	7.27
24	B₂	3342	3034	33.15
25	B₂	1453	1319	5.81
26	B₂	1386	1258	3.88
27	B₂	1313	1193	1.02
28	B₂	1051	955	0.08
29	B₂	916	832	4.80
30	B₂	881	800	13.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.720	0.000	-1.008
C2	-0.720	0.000	-1.008
C3	0.000	1.067	-0.206
C4	0.000	-1.067	-0.206
C5	0.000	0.662	1.250
C6	0.000	-0.662	1.250
H7	1.485	0.000	-1.769
H8	-1.485	0.000	-1.769
H9	0.000	2.097	-0.537
H10	0.000	-2.097	-0.537
H11	0.000	1.340	2.091
H12	0.000	-1.340	2.091

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4391	1.5164	1.5164	2.4613	2.4613	1.0788	2.3317	2.2670	2.2670	3.4520	3.4520
C2	1.4391		1.5164	1.5164	2.4613	2.4613	2.3317	1.0788	2.2670	2.2670	3.4520	3.4520
C3	1.5164	1.5164		2.1341	1.5119	2.2612	2.4050	2.4050	1.0820	3.1817	2.3130	3.3270
C4	1.5164	1.5164	2.1341		2.2612	1.5119	2.4050	2.4050	3.1817	1.0820	3.3270	2.3130
C5	2.4613	2.4613	1.5119	2.2612		1.3247	3.4291	3.4291	2.2920	3.2879	1.0793	2.1713
C6	2.4613	2.4613	2.2612	1.5119	1.3247		3.4291	3.4291	3.2879	2.2920	2.1713	1.0793
H7	1.0788	2.3317	2.4050	2.4050	3.4291	3.4291		2.9693	2.8498	2.8498	4.3468	4.3468
H8	2.3317	1.0788	2.4050	2.4050	3.4291	3.4291	2.9693		2.8498	2.8498	4.3468	4.3468
H9	2.2670	2.2670	1.0820	3.1817	2.2920	3.2879	2.8498	2.8498		4.1949	2.7343	4.3263
H10	2.2670	2.2670	3.1817	1.0820	3.2879	2.2920	2.8498	2.8498	4.1949		4.3263	2.7343
H11	3.4520	3.4520	2.3130	3.3270	1.0793	2.1713	4.3468	4.3468	2.7343	4.3263		2.6797
H12	3.4520	3.4520	3.3270	2.3130	2.1713	1.0793	4.3468	4.3468	4.3263	2.7343	2.6797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.674	C1	C2	C4	61.674
C1	C2	H8	135.172	C1	C3	C2	56.652
C1	C3	C5	108.736	C1	C3	H9	120.569
C1	C4	C2	56.652	C1	C4	C6	108.736
C1	C4	H10	120.569	C2	C1	C3	61.674
C2	C1	C4	61.674	C2	C1	H7	135.172
C2	C3	C5	108.736	C2	C3	H9	120.569
C2	C4	C6	108.736	C2	C4	H10	120.569
C3	C1	C4	89.444	C3	C1	H7	135.184
C3	C2	C4	89.444	C3	C2	H8	135.184
C3	C5	C6	105.527	C3	C5	H11	125.590
C4	C1	H7	135.184	C4	C2	H8	135.184
C4	C6	C5	105.527	C4	C6	H12	125.590
C5	C3	H9	123.305	C5	C6	H12	128.883
C6	C4	H10	123.305	C6	C5	H11	128.883

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: HF/cc-pVDZ

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	-0.011
2	C	-0.011
3	C	-0.053
4	C	-0.053
5	C	0.008
6	C	0.008
7	H	0.023
8	H	0.023
9	H	0.016
10	H	0.016
11	H	0.018
12	H	0.018

<r²>	110.642
(<r²>)^1/2	10.519

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)