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	hartrees
Energy at 0K	-231.418599
Energy at 298.15K	-231.425069
HF Energy	-230.581014
Nuclear repulsion energy	214.865908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3338	3119	6.77
2	A₁	3323	3105	5.41
3	A₁	3280	3065	1.68
4	A₁	1626	1519	2.53
5	A₁	1449	1354	0.03
6	A₁	1230	1149	1.32
7	A₁	1140	1065	1.67
8	A₁	1018	952	0.33
9	A₁	938	876	0.05
10	A₁	793	741	2.50
11	A₁	700	654	5.47
12	A₂	1163	1087	0.00
13	A₂	937	875	0.00
14	A₂	865	808	0.00
15	A₂	811	758	0.00
16	A₂	548	512	0.00
17	B₁	3306	3089	7.29
18	B₁	1160	1084	23.57
19	B₁	1029	961	0.00
20	B₁	783	731	80.91
21	B₁	633	591	1.27
22	B₁	526	492	11.47
23	B₂	3313	3095	3.70
24	B₂	3280	3065	19.05
25	B₂	1384	1294	4.70
26	B₂	1312	1226	2.99
27	B₂	1269	1185	0.99
28	B₂	1029	961	0.13
29	B₂	890	832	5.66
30	B₂	840	785	5.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.725	0.000	-1.003
C2	-0.725	0.000	-1.003
C3	0.000	1.069	-0.203
C4	0.000	-1.069	-0.203
C5	0.000	0.673	1.245
C6	0.000	-0.673	1.245
H7	1.472	0.000	-1.779
H8	-1.472	0.000	-1.779
H9	0.000	2.095	-0.544
H10	0.000	-2.095	-0.544
H11	0.000	1.349	2.085
H12	0.000	-1.349	2.085

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4506	1.5197	1.5197	2.4563	2.4563	1.0769	2.3300	2.2637	2.2637	3.4464	3.4464
C2	1.4506		1.5197	1.5197	2.4563	2.4563	2.3300	1.0769	2.2637	2.2637	3.4464	3.4464
C3	1.5197	1.5197		2.1382	1.5013	2.2650	2.4072	2.4072	1.0809	3.1821	2.3043	3.3281
C4	1.5197	1.5197	2.1382		2.2650	1.5013	2.4072	2.4072	3.1821	1.0809	3.3281	2.3043
C5	2.4563	2.4563	1.5013	2.2650		1.3451	3.4303	3.4303	2.2856	3.2953	1.0776	2.1884
C6	2.4563	2.4563	2.2650	1.5013	1.3451		3.4303	3.4303	3.2953	2.2856	2.1884	1.0776
H7	1.0769	2.3300	2.4072	2.4072	3.4303	3.4303		2.9432	2.8424	2.8424	4.3490	4.3490
H8	2.3300	1.0769	2.4072	2.4072	3.4303	3.4303	2.9432		2.8424	2.8424	4.3490	4.3490
H9	2.2637	2.2637	1.0809	3.1821	2.2856	3.2953	2.8424	2.8424		4.1894	2.7324	4.3319
H10	2.2637	2.2637	3.1821	1.0809	3.2953	2.2856	2.8424	2.8424	4.1894		4.3319	2.7324
H11	3.4464	3.4464	2.3043	3.3281	1.0776	2.1884	4.3490	4.3490	2.7324	4.3319		2.6971
H12	3.4464	3.4464	3.3281	2.3043	2.1884	1.0776	4.3490	4.3490	4.3319	2.7324	2.6971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.494	C1	C2	C4	61.494
C1	C2	H8	133.870	C1	C3	C2	57.012
C1	C3	C5	108.792	C1	C3	H9	120.082
C1	C4	C2	57.012	C1	C4	C6	108.792
C1	C4	H10	120.082	C2	C1	C3	61.494
C2	C1	C4	61.494	C2	C1	H7	133.870
C2	C3	C5	108.792	C2	C3	H9	120.082
C2	C4	C6	108.792	C2	C4	H10	120.082
C3	C1	C4	89.414	C3	C1	H7	135.268
C3	C2	C4	89.414	C3	C2	H8	135.268
C3	C5	C6	105.315	C3	C5	H11	125.834
C4	C1	H7	135.268	C4	C2	H8	135.268
C4	C6	C5	105.315	C4	C6	H12	125.834
C5	C3	H9	123.719	C5	C6	H12	128.851
C6	C4	H10	123.719	C6	C5	H11	128.851

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP2=FULL/6-31G**

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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)