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	hartrees
Energy at 0K	-231.422809
Energy at 298.15K	-231.429259
HF Energy	-230.586848
Nuclear repulsion energy	212.709356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3140	5.66
2	A₁	3272	3130	6.32
3	A₁	3230	3090	1.96
4	A₁	1646	1575	3.04
5	A₁	1440	1377	0.42
6	A₁	1202	1150	1.73
7	A₁	1119	1071	1.51
8	A₁	994	951	0.14
9	A₁	937	897	0.01
10	A₁	773	740	2.00
11	A₁	688	659	6.63
12	A₂	1133	1084	0.00
13	A₂	925	885	0.00
14	A₂	892	853	0.00
15	A₂	818	782	0.00
16	A₂	541	517	0.00
17	B₁	3254	3113	5.62
18	B₁	1148	1098	18.22
19	B₁	1006	963	0.20
20	B₁	776	743	87.09
21	B₁	650	622	0.84
22	B₁	516	494	10.05
23	B₂	3256	3115	5.75
24	B₂	3229	3089	19.58
25	B₂	1362	1303	4.14
26	B₂	1300	1244	3.84
27	B₂	1237	1184	0.23
28	B₂	995	952	0.23
29	B₂	866	828	5.51
30	B₂	828	792	6.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.734	0.000	-1.012
C2	-0.734	0.000	-1.012
C3	0.000	1.079	-0.207
C4	0.000	-1.079	-0.207
C5	0.000	0.675	1.259
C6	0.000	-0.675	1.259
H7	1.493	0.000	-1.796
H8	-1.493	0.000	-1.796
H9	0.000	2.119	-0.549
H10	0.000	-2.119	-0.549
H11	0.000	1.361	2.109
H12	0.000	-1.361	2.109

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4678	1.5333	1.5333	2.4799	2.4799	1.0915	2.3613	2.2902	2.2902	3.4829	3.4829
C2	1.4678		1.5333	1.5333	2.4799	2.4799	2.3613	1.0915	2.2902	2.2902	3.4829	3.4829
C3	1.5333	1.5333		2.1586	1.5204	2.2863	2.4329	2.4329	1.0946	3.2168	2.3332	3.3643
C4	1.5333	1.5333	2.1586		2.2863	1.5204	2.4329	2.4329	3.2168	1.0946	3.3643	2.3332
C5	2.4799	2.4799	1.5204	2.2863		1.3506	3.4664	3.4664	2.3132	3.3280	1.0922	2.2064
C6	2.4799	2.4799	2.2863	1.5204	1.3506		3.4664	3.4664	3.3280	2.3132	2.2064	1.0922
H7	1.0915	2.3613	2.4329	2.4329	3.4664	3.4664		2.9869	2.8771	2.8771	4.3966	4.3966
H8	2.3613	1.0915	2.4329	2.4329	3.4664	3.4664	2.9869		2.8771	2.8771	4.3966	4.3966
H9	2.2902	2.2902	1.0946	3.2168	2.3132	3.3280	2.8771	2.8771		4.2387	2.7637	4.3787
H10	2.2902	2.2902	3.2168	1.0946	3.3280	2.3132	2.8771	2.8771	4.2387		4.3787	2.7637
H11	3.4829	3.4829	2.3332	3.3643	1.0922	2.2064	4.3966	4.3966	2.7637	4.3787		2.7214
H12	3.4829	3.4829	3.3643	2.3332	2.2064	1.0922	4.3966	4.3966	4.3787	2.7637	2.7214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.405	C1	C2	C4	61.405
C1	C2	H8	134.095	C1	C3	C2	57.191
C1	C3	C5	108.599	C1	C3	H9	120.341
C1	C4	C2	57.191	C1	C4	C6	108.599
C1	C4	H10	120.341	C2	C1	C3	61.405
C2	C1	C4	61.405	C2	C1	H7	134.095
C2	C3	C5	108.599	C2	C3	H9	120.341
C2	C4	C6	108.599	C2	C4	H10	120.341
C3	C1	C4	89.480	C3	C1	H7	135.234
C3	C2	C4	89.480	C3	C2	H8	135.234
C3	C5	C6	105.410	C3	C5	H11	125.723
C4	C1	H7	135.234	C4	C2	H8	135.234
C4	C6	C5	105.410	C4	C6	H12	125.723
C5	C3	H9	123.579	C5	C6	H12	128.867
C6	C4	H10	123.579	C6	C5	H11	128.867

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CCD/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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All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)