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	hartrees
Energy at 0K	-231.387481
Energy at 298.15K	-231.393930
HF Energy	-230.580780
Nuclear repulsion energy	214.607958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3335	3123	6.97
2	A₁	3319	3109	5.55
3	A₁	3277	3069	1.67
4	A₁	1622	1519	2.60
5	A₁	1446	1354	0.04
6	A₁	1227	1149	1.28
7	A₁	1137	1065	1.63
8	A₁	1016	952	0.32
9	A₁	934	875	0.06
10	A₁	789	739	2.30
11	A₁	695	651	5.57
12	A₂	1159	1086	0.00
13	A₂	933	873	0.00
14	A₂	855	801	0.00
15	A₂	807	756	0.00
16	A₂	547	512	0.00
17	B₁	3302	3093	7.51
18	B₁	1156	1083	23.31
19	B₁	1023	958	0.00
20	B₁	779	730	80.37
21	B₁	627	587	1.34
22	B₁	523	490	11.84
23	B₂	3310	3100	3.78
24	B₂	3277	3069	19.38
25	B₂	1381	1294	4.65
26	B₂	1308	1225	2.97
27	B₂	1266	1185	0.93
28	B₂	1026	961	0.13
29	B₂	888	832	5.59
30	B₂	838	785	5.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.726	0.000	-1.004
C2	-0.726	0.000	-1.004
C3	0.000	1.070	-0.203
C4	0.000	-1.070	-0.203
C5	0.000	0.673	1.247
C6	0.000	-0.673	1.247
H7	1.473	0.000	-1.781
H8	-1.473	0.000	-1.781
H9	0.000	2.097	-0.545
H10	0.000	-2.097	-0.545
H11	0.000	1.350	2.087
H12	0.000	-1.350	2.087

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4527	1.5217	1.5217	2.4594	2.4594	1.0779	2.3329	2.2661	2.2661	3.4504	3.4504
C2	1.4527		1.5217	1.5217	2.4594	2.4594	2.3329	1.0779	2.2661	2.2661	3.4504	3.4504
C3	1.5217	1.5217		2.1406	1.5030	2.2676	2.4101	2.4101	1.0819	3.1855	2.3066	3.3317
C4	1.5217	1.5217	2.1406		2.2676	1.5030	2.4101	2.4101	3.1855	1.0819	3.3317	2.3066
C5	2.4594	2.4594	1.5030	2.2676		1.3467	3.4344	3.4344	2.2883	3.2990	1.0786	2.1908
C6	2.4594	2.4594	2.2676	1.5030	1.3467		3.4344	3.4344	3.2990	2.2883	2.1908	1.0786
H7	1.0779	2.3329	2.4101	2.4101	3.4344	3.4344		2.9467	2.8454	2.8454	4.3539	4.3539
H8	2.3329	1.0779	2.4101	2.4101	3.4344	3.4344	2.9467		2.8454	2.8454	4.3539	4.3539
H9	2.2661	2.2661	1.0819	3.1855	2.2883	3.2990	2.8454	2.8454		4.1935	2.7355	4.3366
H10	2.2661	2.2661	3.1855	1.0819	3.2990	2.2883	2.8454	2.8454	4.1935		4.3366	2.7355
H11	3.4504	3.4504	2.3066	3.3317	1.0786	2.1908	4.3539	4.3539	2.7355	4.3366		2.7000
H12	3.4504	3.4504	3.3317	2.3066	2.1908	1.0786	4.3539	4.3539	4.3366	2.7355	2.7000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.490	C1	C2	C4	61.490
C1	C2	H8	133.866	C1	C3	C2	57.020
C1	C3	C5	108.799	C1	C3	H9	120.051
C1	C4	C2	57.020	C1	C4	C6	108.799
C1	C4	H10	120.051	C2	C1	C3	61.490
C2	C1	C4	61.490	C2	C1	H7	133.866
C2	C3	C5	108.799	C2	C3	H9	120.051
C2	C4	C6	108.799	C2	C4	H10	120.051
C3	C1	C4	89.395	C3	C1	H7	135.277
C3	C2	C4	89.395	C3	C2	H8	135.277
C3	C5	C6	105.315	C3	C5	H11	125.830
C4	C1	H7	135.277	C4	C2	H8	135.277
C4	C6	C5	105.315	C4	C6	H12	125.830
C5	C3	H9	123.744	C5	C6	H12	128.855
C6	C4	H10	123.744	C6	C5	H11	128.855

All results from a given calculation for C₆H₆ (Benzvalene)

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

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: MP2/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)