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	hartrees
Energy at 0K	-232.010509
Energy at 298.15K	-232.016695
HF Energy	-232.010509
Nuclear repulsion energy	212.244501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3151	13.15
2	A₁	3134	3110	20.93
3	A₁	3115	3091	0.00
4	A₁	1574	1562	4.34
5	A₁	1368	1357	0.27
6	A₁	1170	1160	1.08
7	A₁	1091	1082	1.23
8	A₁	962	954	0.18
9	A₁	868	861	0.01
10	A₁	744	738	2.02
11	A₁	674	669	4.54
12	A₂	1085	1076	0.00
13	A₂	885	878	0.00
14	A₂	847	841	0.00
15	A₂	727	721	0.00
16	A₂	525	521	0.00
17	B₁	3113	3089	25.54
18	B₁	1085	1076	21.18
19	B₁	969	962	0.10
20	B₁	731	726	64.61
21	B₁	604	599	0.36
22	B₁	500	496	7.30
23	B₂	3151	3127	9.63
24	B₂	3118	3094	32.46
25	B₂	1308	1298	3.51
26	B₂	1239	1229	1.28
27	B₂	1170	1161	2.25
28	B₂	954	947	0.23
29	B₂	838	832	1.86
30	B₂	800	793	9.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.729	0.000	-1.023
C2	-0.729	0.000	-1.023
C3	0.000	1.084	-0.201
C4	0.000	-1.084	-0.201
C5	0.000	0.675	1.263
C6	0.000	-0.675	1.263
H7	1.494	0.000	-1.801
H8	-1.494	0.000	-1.801
H9	0.000	2.123	-0.539
H10	0.000	-2.123	-0.539
H11	0.000	1.361	2.109
H12	0.000	-1.361	2.109

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4585	1.5438	1.5438	2.4924	2.4924	1.0907	2.3554	2.2962	2.2962	3.4919	3.4919
C2	1.4585		1.5438	1.5438	2.4924	2.4924	2.3554	1.0907	2.2962	2.2962	3.4919	3.4919
C3	1.5438	1.5438		2.1687	1.5197	2.2887	2.4428	2.4428	1.0922	3.2250	2.3264	3.3637
C4	1.5438	1.5438	2.1687		2.2887	1.5197	2.4428	2.4428	3.2250	1.0922	3.3637	2.3264
C5	2.4924	2.4924	1.5197	2.2887		1.3506	3.4745	3.4745	2.3113	3.3281	1.0891	2.2049
C6	2.4924	2.4924	2.2887	1.5197	1.3506		3.4745	3.4745	3.3281	2.3113	2.2049	1.0891
H7	1.0907	2.3554	2.4428	2.4428	3.4745	3.4745		2.9882	2.8863	2.8863	4.4011	4.4011
H8	2.3554	1.0907	2.4428	2.4428	3.4745	3.4745	2.9882		2.8863	2.8863	4.4011	4.4011
H9	2.2962	2.2962	1.0922	3.2250	2.3113	3.3281	2.8863	2.8863		4.2458	2.7557	4.3759
H10	2.2962	2.2962	3.2250	1.0922	3.3281	2.3113	2.8863	2.8863	4.2458		4.3759	2.7557
H11	3.4919	3.4919	2.3264	3.3637	1.0891	2.2049	4.4011	4.4011	2.7557	4.3759		2.7214
H12	3.4919	3.4919	3.3637	2.3264	2.2049	1.0891	4.4011	4.4011	4.3759	2.7557	2.7214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.813	C1	C2	C4	61.813
C1	C2	H8	134.527	C1	C3	C2	56.374
C1	C3	C5	108.894	C1	C3	H9	120.195
C1	C4	C2	56.374	C1	C4	C6	108.894
C1	C4	H10	120.195	C2	C1	C3	61.813
C2	C1	C4	61.813	C2	C1	H7	134.527
C2	C3	C5	108.894	C2	C3	H9	120.195
C2	C4	C6	108.894	C2	C4	H10	120.195
C3	C1	C4	89.233	C3	C1	H7	135.306
C3	C2	C4	89.233	C3	C2	H8	135.306
C3	C5	C6	105.615	C3	C5	H11	125.383
C4	C1	H7	135.306	C4	C2	H8	135.306
C4	C6	C5	105.615	C4	C6	H12	125.383
C5	C3	H9	123.652	C5	C6	H12	129.002
C6	C4	H10	123.652	C6	C5	H11	129.002

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: BLYP/6-31G**

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	-0.033
2	C	-0.033
3	C	-0.128
4	C	-0.128
5	C	-0.021
6	C	-0.021
7	H	0.066
8	H	0.066
9	H	0.061
10	H	0.061
11	H	0.055
12	H	0.055

<r²>	112.580
(<r²>)^1/2	10.610

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)