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	hartrees
Energy at 0K	-231.442043
Energy at 298.15K	-231.448486
HF Energy	-230.586933
Nuclear repulsion energy	212.765744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3282	5.59
2	A₁	3272	3272	6.63
3	A₁	3229	3229	1.95
4	A₁	1639	1639	3.04
5	A₁	1436	1436	0.53
6	A₁	1200	1200	1.76
7	A₁	1118	1118	1.53
8	A₁	993	993	0.13
9	A₁	936	936	0.00
10	A₁	772	772	2.16
11	A₁	689	689	6.46
12	A₂	1130	1130	0.00
13	A₂	925	925	0.00
14	A₂	890	890	0.00
15	A₂	814	814	0.00
16	A₂	539	539	0.00
17	B₁	3254	3254	6.03
18	B₁	1144	1144	17.90
19	B₁	1005	1005	0.21
20	B₁	775	775	86.66
21	B₁	650	650	0.70
22	B₁	516	516	9.88
23	B₂	3255	3255	5.92
24	B₂	3228	3228	20.77
25	B₂	1360	1360	3.97
26	B₂	1296	1296	4.08
27	B₂	1233	1233	0.46
28	B₂	994	994	0.22
29	B₂	865	865	5.48
30	B₂	826	826	7.54

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	0.676	1.258
C6	0.000	-0.676	1.258
H7	1.495	0.000	-1.793
H8	-1.495	0.000	-1.793
H9	0.000	2.118	-0.548
H10	0.000	-2.118	-0.548
H11	0.000	1.361	2.108
H12	0.000	-1.361	2.108

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4677	1.5329	1.5329	2.4793	2.4793	1.0908	2.3615	2.2893	2.2893	3.4816	3.4816
C2	1.4677		1.5329	1.5329	2.4793	2.4793	2.3615	1.0908	2.2893	2.2893	3.4816	3.4816
C3	1.5329	1.5329		2.1578	1.5198	2.2860	2.4318	2.4318	1.0939	3.2154	2.3322	3.3632
C4	1.5329	1.5329	2.1578		2.2860	1.5198	2.4318	2.4318	3.2154	1.0939	3.3632	2.3322
C5	2.4793	2.4793	1.5198	2.2860		1.3513	3.4644	3.4644	2.3116	3.3270	1.0915	2.2066
C6	2.4793	2.4793	2.2860	1.5198	1.3513		3.4644	3.4644	3.3270	2.3116	2.2066	1.0915
H7	1.0908	2.3615	2.4318	2.4318	3.4644	3.4644		2.9891	2.8761	2.8761	4.3937	4.3937
H8	2.3615	1.0908	2.4318	2.4318	3.4644	3.4644	2.9891		2.8761	2.8761	4.3937	4.3937
H9	2.2893	2.2893	1.0939	3.2154	2.3116	3.3270	2.8761	2.8761		4.2368	2.7618	4.3770
H10	2.2893	2.2893	3.2154	1.0939	3.3270	2.3116	2.8761	2.8761	4.2368		4.3770	2.7618
H11	3.4816	3.4816	2.3322	3.3632	1.0915	2.2066	4.3937	4.3937	2.7618	4.3770		2.7215
H12	3.4816	3.4816	3.3632	2.3322	2.2066	1.0915	4.3937	4.3937	4.3770	2.7618	2.7215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.397	C1	C2	C4	61.397
C1	C2	H8	134.218	C1	C3	C2	57.206
C1	C3	C5	108.617	C1	C3	H9	120.353
C1	C4	C2	57.206	C1	C4	C6	108.617
C1	C4	H10	120.353	C2	C1	C3	61.397
C2	C1	C4	61.397	C2	C1	H7	134.218
C2	C3	C5	108.617	C2	C3	H9	120.353
C2	C4	C6	108.617	C2	C4	H10	120.353
C3	C1	C4	89.472	C3	C1	H7	135.234
C3	C2	C4	89.472	C3	C2	H8	135.234
C3	C5	C6	105.387	C3	C5	H11	125.737
C4	C1	H7	135.234	C4	C2	H8	135.234
C4	C6	C5	105.387	C4	C6	H12	125.737
C5	C3	H9	123.539	C5	C6	H12	128.877
C6	C4	H10	123.539	C6	C5	H11	128.877

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: CCSD=FULL/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: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)