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	hartrees
Energy at 0K	-231.491036
Energy at 298.15K	-231.497321
HF Energy	-230.606422
Nuclear repulsion energy	213.029295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3225	3104
2	A₁	3213	3093
3	A₁	3174	3055
4	A₁	1587	1528
5	A₁	1406	1354
6	A₁	1186	1142
7	A₁	1106	1064
8	A₁	988	951
9	A₁	910	876
10	A₁	759	731
11	A₁	659	635
12	A₂	1111	1070
13	A₂	896	863
14	A₂	817	786
15	A₂	780	751
16	A₂	533	513
17	B₁	3194	3075
18	B₁	1117	1075
19	B₁	972	935
20	B₁	752	724
21	B₁	603	580
22	B₁	504	485
23	B₂	3200	3080
24	B₂	3174	3056
25	B₂	1340	1290
26	B₂	1271	1224
27	B₂	1218	1173
28	B₂	988	952
29	B₂	858	826
30	B₂	821	791

Atom	x (Å)	y (Å)	z (Å)
C1	0.733	0.000	-1.010
C2	-0.733	0.000	-1.010
C3	0.000	1.079	-0.207
C4	0.000	-1.079	-0.207
C5	0.000	0.676	1.257
C6	0.000	-0.676	1.257
H7	1.486	0.000	-1.792
H8	-1.486	0.000	-1.792
H9	0.000	2.113	-0.550
H10	0.000	-2.113	-0.550
H11	0.000	1.358	2.103
H12	0.000	-1.358	2.103

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4666	1.5320	1.5320	2.4760	2.4760	1.0860	2.3536	2.2835	2.2835	3.4740	3.4740
C2	1.4666		1.5320	1.5320	2.4760	2.4760	2.3536	1.0860	2.2835	2.2835	3.4740	3.4740
C3	1.5320	1.5320		2.1584	1.5181	2.2850	2.4264	2.4264	1.0894	3.2108	2.3263	3.3575
C4	1.5320	1.5320	2.1584		2.2850	1.5181	2.4264	2.4264	3.2108	1.0894	3.3575	2.3263
C5	2.4760	2.4760	1.5181	2.2850		1.3513	3.4585	3.4585	2.3088	3.3229	1.0868	2.2024
C6	2.4760	2.4760	2.2850	1.5181	1.3513		3.4585	3.4585	3.3229	2.3088	2.2024	1.0868
H7	1.0860	2.3536	2.4264	2.4264	3.4585	3.4585		2.9727	2.8666	2.8666	4.3845	4.3845
H8	2.3536	1.0860	2.4264	2.4264	3.4585	3.4585	2.9727		2.8666	2.8666	4.3845	4.3845
H9	2.2835	2.2835	1.0894	3.2108	2.3088	3.3229	2.8666	2.8666		4.2263	2.7583	4.3686
H10	2.2835	2.2835	3.2108	1.0894	3.3229	2.3088	2.8666	2.8666	4.2263		4.3686	2.7583
H11	3.4740	3.4740	2.3263	3.3575	1.0868	2.2024	4.3845	4.3845	2.7583	4.3686		2.7154
H12	3.4740	3.4740	3.3575	2.3263	2.2024	1.0868	4.3845	4.3845	4.3686	2.7583	2.7154

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.403	C1	C2	C4	61.403
C1	C2	H8	133.900	C1	C3	C2	57.195
C1	C3	C5	108.540	C1	C3	H9	120.226
C1	C4	C2	57.195	C1	C4	C6	108.540
C1	C4	H10	120.226	C2	C1	C3	61.403
C2	C1	C4	61.403	C2	C1	H7	133.900
C2	C3	C5	108.540	C2	C3	H9	120.226
C2	C4	C6	108.540	C2	C4	H10	120.226
C3	C1	C4	89.567	C3	C1	H7	135.197
C3	C2	C4	89.567	C3	C2	H8	135.197
C3	C5	C6	105.417	C3	C5	H11	125.714
C4	C1	H7	135.197	C4	C2	H8	135.197
C4	C6	C5	105.417	C4	C6	H12	125.714
C5	C3	H9	123.783	C5	C6	H12	128.869
C6	C4	H10	123.783	C6	C5	H11	128.869

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CCSD(T)/6-311G*

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: CCSD(T)/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)