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	hartrees
Energy at 0K	-232.222883
Energy at 298.15K	-232.229287
HF Energy	-232.222883
Nuclear repulsion energy	214.461116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	3123	8.05
2	A₁	3212	3095	13.40
3	A₁	3183	3068	0.67
4	A₁	1615	1557	7.48
5	A₁	1409	1357	0.13
6	A₁	1199	1155	3.30
7	A₁	1120	1080	2.55
8	A₁	989	953	0.26
9	A₁	907	875	0.17
10	A₁	769	741	2.31
11	A₁	687	662	5.68
12	A₂	1122	1082	0.00
13	A₂	916	883	0.00
14	A₂	896	864	0.00
15	A₂	785	757	0.00
16	A₂	544	524	0.00
17	B₁	3192	3076	15.94
18	B₁	1126	1085	26.42
19	B₁	1003	966	0.13
20	B₁	769	741	96.28
21	B₁	639	616	1.27
22	B₁	510	491	12.26
23	B₂	3216	3099	7.91
24	B₂	3186	3070	26.99
25	B₂	1342	1293	6.25
26	B₂	1272	1226	2.16
27	B₂	1212	1168	3.07
28	B₂	988	952	0.10
29	B₂	861	830	5.11
30	B₂	823	793	10.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.723	0.000	-1.009
C2	-0.723	0.000	-1.009
C3	0.000	1.072	-0.202
C4	0.000	-1.072	-0.202
C5	0.000	0.668	1.250
C6	0.000	-0.668	1.250
H7	1.480	0.000	-1.781
H8	-1.480	0.000	-1.781
H9	0.000	2.101	-0.540
H10	0.000	-2.101	-0.540
H11	0.000	1.349	2.090
H12	0.000	-1.349	2.090

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4467	1.5245	1.5245	2.4645	2.4645	1.0811	2.3350	2.2713	2.2713	3.4562	3.4562
C2	1.4467		1.5245	1.5245	2.4645	2.4645	2.3350	1.0811	2.2713	2.2713	3.4562	3.4562
C3	1.5245	1.5245		2.1440	1.5070	2.2664	2.4154	2.4154	1.0833	3.1911	2.3083	3.3333
C4	1.5245	1.5245	2.1440		2.2664	1.5070	2.4154	2.4154	3.1911	1.0833	3.3333	2.3083
C5	2.4645	2.4645	1.5070	2.2664		1.3366	3.4387	3.4387	2.2927	3.2975	1.0807	2.1848
C6	2.4645	2.4645	2.2664	1.5070	1.3366		3.4387	3.4387	3.2975	2.2927	2.1848	1.0807
H7	1.0811	2.3350	2.4154	2.4154	3.4387	3.4387		2.9609	2.8544	2.8544	4.3580	4.3580
H8	2.3350	1.0811	2.4154	2.4154	3.4387	3.4387	2.9609		2.8544	2.8544	4.3580	4.3580
H9	2.2713	2.2713	1.0833	3.1911	2.2927	3.2975	2.8544	2.8544		4.2024	2.7350	4.3377
H10	2.2713	2.2713	3.1911	1.0833	3.2975	2.2927	2.8544	2.8544	4.2024		4.3377	2.7350
H11	3.4562	3.4562	2.3083	3.3333	1.0807	2.1848	4.3580	4.3580	2.7350	4.3377		2.6973
H12	3.4562	3.4562	3.3333	2.3083	2.1848	1.0807	4.3580	4.3580	4.3377	2.7350	2.6973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.674	C1	C2	C4	61.674
C1	C2	H8	134.452	C1	C3	C2	56.652
C1	C3	C5	108.772	C1	C3	H9	120.198
C1	C4	C2	56.652	C1	C4	C6	108.772
C1	C4	H10	120.198	C2	C1	C3	61.674
C2	C1	C4	61.674	C2	C1	H7	134.452
C2	C3	C5	108.772	C2	C3	H9	120.198
C2	C4	C6	108.772	C2	C4	H10	120.198
C3	C1	C4	89.366	C3	C1	H7	135.258
C3	C2	C4	89.366	C3	C2	H8	135.258
C3	C5	C6	105.538	C3	C5	H11	125.446
C4	C1	H7	135.258	C4	C2	H8	135.258
C4	C6	C5	105.538	C4	C6	H12	125.446
C5	C3	H9	123.708	C5	C6	H12	129.016
C6	C4	H10	123.708	C6	C5	H11	129.016

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: TPSSh/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	-0.102
2	C	-0.102
3	C	-0.088
4	C	-0.088
5	C	-0.164
6	C	-0.164
7	H	0.136
8	H	0.136
9	H	0.132
10	H	0.132
11	H	0.086
12	H	0.086

<r²>	110.912
(<r²>)^1/2	10.531

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)