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	hartrees
Energy at 0K	-36.283959
Energy at 298.15K	-36.290695
HF Energy	-36.283959
Nuclear repulsion energy	108.010176

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3435	3085	14.66
2	A₁	3409	3061	15.26
3	A₁	3370	3027	2.70
4	A₁	1774	1593	12.70
5	A₁	1549	1391	3.01
6	A₁	1289	1157	3.44
7	A₁	1201	1078	1.96
8	A₁	1053	946	0.13
9	A₁	994	892	0.54
10	A₁	822	738	5.46
11	A₁	751	674	4.21
12	A₂	1229	1104	0.00
13	A₂	1036	930	0.00
14	A₂	996	894	0.00
15	A₂	882	792	0.00
16	A₂	570	512	0.00
17	B₁	3391	3045	16.84
18	B₁	1246	1119	13.71
19	B₁	1102	990	0.43
20	B₁	854	767	151.05
21	B₁	722	649	0.02
22	B₁	544	489	12.60
23	B₂	3404	3057	18.05
24	B₂	3370	3026	54.61
25	B₂	1464	1315	4.27
26	B₂	1392	1250	4.12
27	B₂	1323	1188	0.29
28	B₂	1063	954	0.07
29	B₂	921	827	9.55
30	B₂	870	781	9.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.727	0.000	-1.013
C2	-0.727	0.000	-1.013
C3	0.000	1.074	-0.209
C4	0.000	-1.074	-0.209
C5	0.000	0.673	1.258
C6	0.000	-0.673	1.258
H7	1.497	0.000	-1.769
H8	-1.497	0.000	-1.769
H9	0.000	2.102	-0.541
H10	0.000	-2.102	-0.541
H11	0.000	1.350	2.097
H12	0.000	-1.350	2.097

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4543	1.5255	1.5255	2.4776	2.4776	1.0788	2.3488	2.2741	2.2741	3.4670	3.4670
C2	1.4543		1.5255	1.5255	2.4776	2.4776	2.3488	1.0788	2.2741	2.2741	3.4670	3.4670
C3	1.5255	1.5255		2.1474	1.5213	2.2811	2.4135	2.4135	1.0808	3.1934	2.3225	3.3454
C4	1.5255	1.5255	2.1474		2.2811	1.5213	2.4135	2.4135	3.1934	1.0808	3.3454	2.3225
C5	2.4776	2.4776	1.5213	2.2811		1.3453	3.4432	3.4432	2.2979	3.3071	1.0779	2.1895
C6	2.4776	2.4776	2.2811	1.5213	1.3453		3.4432	3.4432	3.3071	2.2979	2.1895	1.0779
H7	1.0788	2.3488	2.4135	2.4135	3.4432	3.4432		2.9933	2.8580	2.8580	4.3595	4.3595
H8	2.3488	1.0788	2.4135	2.4135	3.4432	3.4432	2.9933		2.8580	2.8580	4.3595	4.3595
H9	2.2741	2.2741	1.0808	3.1934	2.2979	3.3071	2.8580	2.8580		4.2048	2.7427	4.3445
H10	2.2741	2.2741	3.1934	1.0808	3.3071	2.2979	2.8580	2.8580	4.2048		4.3445	2.7427
H11	3.4670	3.4670	2.3225	3.3454	1.0779	2.1895	4.3595	4.3595	2.7427	4.3445		2.6998
H12	3.4670	3.4670	3.3454	2.3225	2.1895	1.0779	4.3595	4.3595	4.3445	2.7427	2.6998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.533	C1	C2	C4	61.533
C1	C2	H8	135.504	C1	C3	C2	56.934
C1	C3	C5	108.815	C1	C3	H9	120.556
C1	C4	C2	56.934	C1	C4	C6	108.815
C1	C4	H10	120.556	C2	C1	C3	61.533
C2	C1	C4	61.533	C2	C1	H7	135.504
C2	C3	C5	108.815	C2	C3	H9	120.556
C2	C4	C6	108.815	C2	C4	H10	120.556
C3	C1	C4	89.470	C3	C1	H7	135.165
C3	C2	C4	89.470	C3	C2	H8	135.165
C3	C5	C6	105.286	C3	C5	H11	125.787
C4	C1	H7	135.165	C4	C2	H8	135.165
C4	C6	C5	105.286	C4	C6	H12	125.787
C5	C3	H9	123.146	C5	C6	H12	128.927
C6	C4	H10	123.146	C6	C5	H11	128.927

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: HF/CEP-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	-0.221
2	C	-0.221
3	C	-0.297
4	C	-0.297
5	C	-0.276
6	C	-0.276
7	H	0.265
8	H	0.265
9	H	0.241
10	H	0.241
11	H	0.288
12	H	0.288

<r²>	92.372
(<r²>)^1/2	9.611

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)