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	hartrees
Energy at 0K	-231.886125
Energy at 298.15K	-231.892558
HF Energy	-231.886125
Nuclear repulsion energy	214.297092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3153	5.96
2	A₁	3242	3118	7.89
3	A₁	3212	3090	0.65
4	A₁	1652	1589	4.03
5	A₁	1438	1383	0.09
6	A₁	1203	1157	2.53
7	A₁	1113	1070	2.45
8	A₁	990	953	0.41
9	A₁	937	902	0.00
10	A₁	769	740	1.77
11	A₁	690	664	7.61
12	A₂	1112	1070	0.00
13	A₂	919	884	0.00
14	A₂	893	859	0.00
15	A₂	809	778	0.00
16	A₂	547	526	0.00
17	B₁	3221	3099	9.91
18	B₁	1129	1086	21.08
19	B₁	993	955	0.29
20	B₁	777	747	87.89
21	B₁	649	624	0.61
22	B₁	514	494	10.23
23	B₂	3251	3127	3.92
24	B₂	3215	3092	22.11
25	B₂	1342	1291	4.35
26	B₂	1279	1231	5.53
27	B₂	1214	1168	1.10
28	B₂	988	951	0.25
29	B₂	865	832	7.20
30	B₂	825	793	10.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	0.000	-1.007
C2	-0.724	0.000	-1.007
C3	0.000	1.071	-0.202
C4	0.000	-1.071	-0.202
C5	0.000	0.670	1.249
C6	0.000	-0.670	1.249
H7	1.486	0.000	-1.786
H8	-1.486	0.000	-1.786
H9	0.000	2.108	-0.544
H10	0.000	-2.108	-0.544
H11	0.000	1.353	2.096
H12	0.000	-1.353	2.096

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4490	1.5230	1.5230	2.4625	2.4625	1.0896	2.3442	2.2764	2.2764	3.4624	3.4624
C2	1.4490		1.5230	1.5230	2.4625	2.4625	2.3442	1.0896	2.2764	2.2764	3.4624	3.4624
C3	1.5230	1.5230		2.1413	1.5053	2.2659	2.4219	2.4219	1.0916	3.1965	2.3157	3.3401
C4	1.5230	1.5230	2.1413		2.2659	1.5053	2.4219	2.4219	3.1965	1.0916	3.3401	2.3157
C5	2.4625	2.4625	1.5053	2.2659		1.3395	3.4452	3.4452	2.2977	3.3054	1.0885	2.1930
C6	2.4625	2.4625	2.2659	1.5053	1.3395		3.4452	3.4452	3.3054	2.2977	2.1930	1.0885
H7	1.0896	2.3442	2.4219	2.4219	3.4452	3.4452		2.9730	2.8628	2.8628	4.3720	4.3720
H8	2.3442	1.0896	2.4219	2.4219	3.4452	3.4452	2.9730		2.8628	2.8628	4.3720	4.3720
H9	2.2764	2.2764	1.0916	3.1965	2.2977	3.3054	2.8628	2.8628		4.2151	2.7455	4.3523
H10	2.2764	2.2764	3.1965	1.0916	3.3054	2.2977	2.8628	2.8628	4.2151		4.3523	2.7455
H11	3.4624	3.4624	2.3157	3.3401	1.0885	2.1930	4.3720	4.3720	2.7455	4.3523		2.7057
H12	3.4624	3.4624	3.3401	2.3157	2.1930	1.0885	4.3720	4.3720	4.3523	2.7455	2.7057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.595	C1	C2	C4	61.595
C1	C2	H8	134.373	C1	C3	C2	56.809
C1	C3	C5	108.808	C1	C3	H9	120.159
C1	C4	C2	56.809	C1	C4	C6	108.808
C1	C4	H10	120.159	C2	C1	C3	61.595
C2	C1	C4	61.595	C2	C1	H7	134.373
C2	C3	C5	108.808	C2	C3	H9	120.159
C2	C4	C6	108.808	C2	C4	H10	120.159
C3	C1	C4	89.333	C3	C1	H7	135.283
C3	C2	C4	89.333	C3	C2	H8	135.283
C3	C5	C6	105.446	C3	C5	H11	125.687
C4	C1	H7	135.283	C4	C2	H8	135.283
C4	C6	C5	105.446	C4	C6	H12	125.687
C5	C3	H9	123.667	C5	C6	H12	128.867
C6	C4	H10	123.667	C6	C5	H11	128.867

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: HSEh1PBE/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	0.007
2	C	0.007
3	C	-0.042
4	C	-0.042
5	C	0.029
6	C	0.029
7	H	0.006
8	H	0.006
9	H	0.001
10	H	0.001
11	H	-0.000
12	H	-0.000

<r²>	110.912
(<r²>)^1/2	10.531

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)