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	hartrees
Energy at 0K	-231.777408
Energy at 298.15K	-231.783937
HF Energy	-231.777408
Nuclear repulsion energy	213.412267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3312	3165	2.40
2	A₁	3303	3157	16.74
3	A₁	3260	3116	1.93
4	A₁	1653	1580	2.58
5	A₁	1418	1356	0.43
6	A₁	1217	1163	3.40
7	A₁	1143	1093	3.82
8	A₁	1022	977	0.55
9	A₁	938	896	0.00
10	A₁	797	762	10.17
11	A₁	747	714	2.62
12	A₂	1158	1107	0.00
13	A₂	961	919	0.00
14	A₂	935	894	0.00
15	A₂	788	753	0.00
16	A₂	556	532	0.00
17	B₁	3280	3135	8.55
18	B₁	1143	1093	28.80
19	B₁	1047	1001	0.50
20	B₁	789	754	105.62
21	B₁	668	639	0.02
22	B₁	527	504	14.92
23	B₂	3281	3136	8.27
24	B₂	3260	3116	15.91
25	B₂	1369	1308	7.72
26	B₂	1304	1246	0.78
27	B₂	1231	1177	3.18
28	B₂	1016	971	0.00
29	B₂	882	843	3.11
30	B₂	847	809	14.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.732	0.000	-1.017
C2	-0.732	0.000	-1.017
C3	0.000	1.079	-0.200
C4	0.000	-1.079	-0.200
C5	0.000	0.672	1.251
C6	0.000	-0.672	1.251
H7	1.507	0.000	-1.767
H8	-1.507	0.000	-1.767
H9	0.000	2.112	-0.525
H10	0.000	-2.112	-0.525
H11	0.000	1.352	2.091
H12	0.000	-1.352	2.091

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4631	1.5389	1.5389	2.4759	2.4759	1.0791	2.3612	2.2882	2.2882	3.4674	3.4674
C2	1.4631		1.5389	1.5389	2.4759	2.4759	2.3612	1.0791	2.2882	2.2882	3.4674	3.4674
C3	1.5389	1.5389		2.1579	1.5063	2.2732	2.4279	2.4279	1.0828	3.2071	2.3063	3.3399
C4	1.5389	1.5389	2.1579		2.2732	1.5063	2.4279	2.4279	3.2071	1.0828	3.3399	2.3063
C5	2.4759	2.4759	1.5063	2.2732		1.3432	3.4398	3.4398	2.2865	3.3016	1.0811	2.1912
C6	2.4759	2.4759	2.2732	1.5063	1.3432		3.4398	3.4398	3.3016	2.2865	2.1912	1.0811
H7	1.0791	2.3612	2.4279	2.4279	3.4398	3.4398		3.0147	2.8763	2.8763	4.3572	4.3572
H8	2.3612	1.0791	2.4279	2.4279	3.4398	3.4398	3.0147		2.8763	2.8763	4.3572	4.3572
H9	2.2882	2.2882	1.0828	3.2071	2.2865	3.3016	2.8763	2.8763		4.2231	2.7239	4.3407
H10	2.2882	2.2882	3.2071	1.0828	3.3016	2.2865	2.8763	2.8763	4.2231		4.3407	2.7239
H11	3.4674	3.4674	2.3063	3.3399	1.0811	2.1912	4.3572	4.3572	2.7239	4.3407		2.7045
H12	3.4674	3.4674	3.3399	2.3063	2.1912	1.0811	4.3572	4.3572	4.3407	2.7239	2.7045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.616	C1	C2	C4	61.616
C1	C2	H8	135.965	C1	C3	C2	56.768
C1	C3	C5	108.789	C1	C3	H9	120.570
C1	C4	C2	56.768	C1	C4	C6	108.789
C1	C4	H10	120.570	C2	C1	C3	61.616
C2	C1	C4	61.616	C2	C1	H7	135.965
C2	C3	C5	108.789	C2	C3	H9	120.570
C2	C4	C6	108.789	C2	C4	H10	120.570
C3	C1	C4	89.031	C3	C1	H7	135.332
C3	C2	C4	89.031	C3	C2	H8	135.332
C3	C5	C6	105.689	C3	C5	H11	125.289
C4	C1	H7	135.332	C4	C2	H8	135.332
C4	C6	C5	105.689	C4	C6	H12	125.289
C5	C3	H9	123.208	C5	C6	H12	129.022
C6	C4	H10	123.208	C6	C5	H11	129.022

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBE1PBE/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	-0.094
2	C	-0.094
3	C	-0.345
4	C	-0.345
5	C	-0.071
6	C	-0.071
7	H	0.170
8	H	0.170
9	H	0.172
10	H	0.172
11	H	0.170
12	H	0.170

<r²>	111.296
(<r²>)^1/2	10.550

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)