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	hartrees
Energy at 0K	-231.428886
Energy at 298.15K	-231.435308
HF Energy	-230.586502
Nuclear repulsion energy	212.536987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3141	5.99
2	A₁	3263	3131	6.84
3	A₁	3221	3090	1.97
4	A₁	1633	1567	3.10
5	A₁	1431	1373	0.58
6	A₁	1196	1147	1.75
7	A₁	1115	1069	1.53
8	A₁	990	950	0.11
9	A₁	932	894	0.01
10	A₁	769	738	2.09
11	A₁	684	656	6.38
12	A₂	1127	1081	0.00
13	A₂	921	883	0.00
14	A₂	883	848	0.00
15	A₂	810	777	0.00
16	A₂	537	516	0.00
17	B₁	3246	3114	6.32
18	B₁	1140	1094	17.70
19	B₁	1002	961	0.17
20	B₁	771	739	86.31
21	B₁	646	619	0.69
22	B₁	514	493	9.97
23	B₂	3247	3116	5.85
24	B₂	3220	3090	21.45
25	B₂	1356	1301	3.98
26	B₂	1292	1240	4.05
27	B₂	1230	1180	0.49
28	B₂	991	950	0.23
29	B₂	862	827	5.19
30	B₂	823	790	7.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.735	0.000	-1.013
C2	-0.735	0.000	-1.013
C3	0.000	1.080	-0.207
C4	0.000	-1.080	-0.207
C5	0.000	0.676	1.259
C6	0.000	-0.676	1.259
H7	1.496	0.000	-1.796
H8	-1.496	0.000	-1.796
H9	0.000	2.120	-0.549
H10	0.000	-2.120	-0.549
H11	0.000	1.362	2.110
H12	0.000	-1.362	2.110

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4696	1.5346	1.5346	2.4819	2.4819	1.0919	2.3639	2.2916	2.2916	3.4852	3.4852
C2	1.4696		1.5346	1.5346	2.4819	2.4819	2.3639	1.0919	2.2916	2.2916	3.4852	3.4852
C3	1.5346	1.5346		2.1601	1.5214	2.2884	2.4345	2.4345	1.0950	3.2187	2.3346	3.3667
C4	1.5346	1.5346	2.1601		2.2884	1.5214	2.4345	2.4345	3.2187	1.0950	3.3667	2.3346
C5	2.4819	2.4819	1.5214	2.2884		1.3527	3.4683	3.4683	2.3141	3.3305	1.0926	2.2088
C6	2.4819	2.4819	2.2884	1.5214	1.3527		3.4683	3.4683	3.3305	2.3141	2.2088	1.0926
H7	1.0919	2.3639	2.4345	2.4345	3.4683	3.4683		2.9912	2.8790	2.8790	4.3987	4.3987
H8	2.3639	1.0919	2.4345	2.4345	3.4683	3.4683	2.9912		2.8790	2.8790	4.3987	4.3987
H9	2.2916	2.2916	1.0950	3.2187	2.3141	3.3305	2.8790	2.8790		4.2410	2.7649	4.3816
H10	2.2916	2.2916	3.2187	1.0950	3.3305	2.3141	2.8790	2.8790	4.2410		4.3816	2.7649
H11	3.4852	3.4852	2.3346	3.3667	1.0926	2.2088	4.3987	4.3987	2.7649	4.3816		2.7242
H12	3.4852	3.4852	3.3667	2.3346	2.2088	1.0926	4.3987	4.3987	4.3816	2.7649	2.7242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.390	C1	C2	C4	61.390
C1	C2	H8	134.168	C1	C3	C2	57.220
C1	C3	C5	108.614	C1	C3	H9	120.340
C1	C4	C2	57.220	C1	C4	C6	108.614
C1	C4	H10	120.340	C2	C1	C3	61.390
C2	C1	C4	61.390	C2	C1	H7	134.168
C2	C3	C5	108.614	C2	C3	H9	120.340
C2	C4	C6	108.614	C2	C4	H10	120.340
C3	C1	C4	89.467	C3	C1	H7	135.238
C3	C2	C4	89.467	C3	C2	H8	135.238
C3	C5	C6	105.387	C3	C5	H11	125.739
C4	C1	H7	135.238	C4	C2	H8	135.238
C4	C6	C5	105.387	C4	C6	H12	125.739
C5	C3	H9	123.552	C5	C6	H12	128.875
C6	C4	H10	123.552	C6	C5	H11	128.875

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)