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	hartrees
Energy at 0K	-231.837040
Energy at 298.15K	-231.843252
HF Energy	-231.837040
Nuclear repulsion energy	212.692624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3169	7.29
2	A₁	3141	3123	12.89
3	A₁	3121	3103	0.01
4	A₁	1582	1573	4.13
5	A₁	1378	1370	0.11
6	A₁	1159	1153	2.11
7	A₁	1072	1066	2.22
8	A₁	958	952	0.40
9	A₁	895	890	0.02
10	A₁	739	735	1.57
11	A₁	657	653	7.28
12	A₂	1063	1057	0.00
13	A₂	871	866	0.00
14	A₂	850	845	0.00
15	A₂	759	755	0.00
16	A₂	527	524	0.00
17	B₁	3118	3100	15.87
18	B₁	1077	1071	21.29
19	B₁	949	943	0.08
20	B₁	740	736	76.35
21	B₁	614	610	0.26
22	B₁	496	493	8.97
23	B₂	3161	3143	5.14
24	B₂	3126	3108	24.08
25	B₂	1289	1282	3.97
26	B₂	1221	1214	4.44
27	B₂	1165	1158	1.53
28	B₂	952	946	0.35
29	B₂	835	830	5.23
30	B₂	795	791	10.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.731	0.000	-1.015
C2	-0.731	0.000	-1.015
C3	0.000	1.079	-0.201
C4	0.000	-1.079	-0.201
C5	0.000	0.676	1.256
C6	0.000	-0.676	1.256
H7	1.497	0.000	-1.802
H8	-1.497	0.000	-1.802
H9	0.000	2.123	-0.546
H10	0.000	-2.123	-0.546
H11	0.000	1.364	2.109
H12	0.000	-1.364	2.109

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4612	1.5367	1.5367	2.4799	2.4799	1.0982	2.3624	2.2939	2.2939	3.4868	3.4868
C2	1.4612		1.5367	1.5367	2.4799	2.4799	2.3624	1.0982	2.2939	2.2939	3.4868	3.4868
C3	1.5367	1.5367		2.1586	1.5122	2.2813	2.4429	2.4429	1.0995	3.2211	2.3281	3.3629
C4	1.5367	1.5367	2.1586		2.2813	1.5122	2.4429	2.4429	3.2211	1.0995	3.3629	2.3281
C5	2.4799	2.4799	1.5122	2.2813		1.3516	3.4712	3.4712	2.3116	3.3292	1.0962	2.2111
C6	2.4799	2.4799	2.2813	1.5122	1.3516		3.4712	3.4712	3.3292	2.3116	2.2111	1.0962
H7	1.0982	2.3624	2.4429	2.4429	3.4712	3.4712		2.9941	2.8854	2.8854	4.4044	4.4044
H8	2.3624	1.0982	2.4429	2.4429	3.4712	3.4712	2.9941		2.8854	2.8854	4.4044	4.4044
H9	2.2939	2.2939	1.0995	3.2211	2.3116	3.3292	2.8854	2.8854		4.2464	2.7620	4.3833
H10	2.2939	2.2939	3.2211	1.0995	3.3292	2.3116	2.8854	2.8854	4.2464		4.3833	2.7620
H11	3.4868	3.4868	2.3281	3.3629	1.0962	2.2111	4.4044	4.4044	2.7620	4.3833		2.7282
H12	3.4868	3.4868	3.3629	2.3281	2.2111	1.0962	4.4044	4.4044	4.3833	2.7620	2.7282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.612	C1	C2	C4	61.612
C1	C2	H8	134.260	C1	C3	C2	56.776
C1	C3	C5	108.853	C1	C3	H9	120.041
C1	C4	C2	56.776	C1	C4	C6	108.853
C1	C4	H10	120.041	C2	C1	C3	61.612
C2	C1	C4	61.612	C2	C1	H7	134.260
C2	C3	C5	108.853	C2	C3	H9	120.041
C2	C4	C6	108.853	C2	C4	H10	120.041
C3	C1	C4	89.233	C3	C1	H7	135.335
C3	C2	C4	89.233	C3	C2	H8	135.335
C3	C5	C6	105.476	C3	C5	H11	125.632
C4	C1	H7	135.335	C4	C2	H8	135.335
C4	C6	C5	105.476	C4	C6	H12	125.632
C5	C3	H9	123.766	C5	C6	H12	128.892
C6	C4	H10	123.766	C6	C5	H11	128.892

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBEPBE/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	0.027
2	C	0.027
3	C	-0.019
4	C	-0.019
5	C	0.050
6	C	0.050
7	H	-0.014
8	H	-0.014
9	H	-0.021
10	H	-0.021
11	H	-0.023
12	H	-0.023

<r²>	112.363
(<r²>)^1/2	10.600

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)