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	hartrees
Energy at 0K	-229.793324
Energy at 298.15K	-229.799696
HF Energy	-229.263052
Nuclear repulsion energy	210.900196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3309	3159	2.56
2	A₁	3282	3133	8.54
3	A₁	3252	3104	2.45
4	A₁	1563	1492	1.56
5	A₁	1347	1286	0.52
6	A₁	1160	1107	0.02
7	A₁	1125	1073	4.29
8	A₁	1000	954	0.83
9	A₁	898	857	3.56
10	A₁	826	789	8.58
11	A₁	695	663	0.07
12	A₂	1170	1116	0.00
13	A₂	963	919	0.00
14	A₂	875	835	0.00
15	A₂	733	699	0.00
16	A₂	531	507	0.00
17	B₁	3288	3139	4.60
18	B₁	1148	1096	28.65
19	B₁	1043	995	2.63
20	B₁	742	708	88.30
21	B₁	604	576	0.84
22	B₁	522	498	15.53
23	B₂	3258	3110	10.98
24	B₂	3246	3099	2.56
25	B₂	1360	1298	8.57
26	B₂	1288	1229	0.00
27	B₂	1211	1156	1.81
28	B₂	977	933	0.01
29	B₂	876	836	0.07
30	B₂	810	774	10.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.747	0.000	-1.031
C2	-0.747	0.000	-1.031
C3	0.000	1.098	-0.200
C4	0.000	-1.098	-0.200
C5	0.000	0.677	1.263
C6	0.000	-0.677	1.263
H7	1.533	0.000	-1.766
H8	-1.533	0.000	-1.766
H9	0.000	2.130	-0.527
H10	0.000	-2.130	-0.527
H11	0.000	1.355	2.105
H12	0.000	-1.355	2.105

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4932	1.5661	1.5661	2.5056	2.5056	1.0762	2.3952	2.3125	2.3125	3.4972	3.4972
C2	1.4932		1.5661	1.5661	2.5056	2.5056	2.3952	1.0762	2.3125	2.3125	3.4972	3.4972
C3	1.5661	1.5661		2.1955	1.5227	2.2998	2.4507	2.4507	1.0827	3.2441	2.3199	3.3662
C4	1.5661	1.5661	2.1955		2.2998	1.5227	2.4507	2.4507	3.2441	1.0827	3.3662	2.3199
C5	2.5056	2.5056	1.5227	2.2998		1.3530	3.4613	3.4613	2.3058	3.3287	1.0815	2.1991
C6	2.5056	2.5056	2.2998	1.5227	1.3530		3.4613	3.4613	3.3287	2.3058	2.1991	1.0815
H7	1.0762	2.3952	2.4507	2.4507	3.4613	3.4613		3.0665	2.9018	2.9018	4.3783	4.3783
H8	2.3952	1.0762	2.4507	2.4507	3.4613	3.4613	3.0665		2.9018	2.9018	4.3783	4.3783
H9	2.3125	2.3125	1.0827	3.2441	2.3058	3.3287	2.9018	2.9018		4.2598	2.7442	4.3673
H10	2.3125	2.3125	3.2441	1.0827	3.3287	2.3058	2.9018	2.9018	4.2598		4.3673	2.7442
H11	3.4972	3.4972	2.3199	3.3662	1.0815	2.1991	4.3783	4.3783	2.7442	4.3673		2.7098
H12	3.4972	3.4972	3.3662	2.3199	2.1991	1.0815	4.3783	4.3783	4.3673	2.7442	2.7098

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.528	C1	C2	C4	61.528
C1	C2	H8	136.964	C1	C3	C2	56.944
C1	C3	C5	108.415	C1	C3	H9	120.532
C1	C4	C2	56.944	C1	C4	C6	108.415
C1	C4	H10	120.532	C2	C1	C3	61.528
C2	C1	C4	61.528	C2	C1	H7	136.964
C2	C3	C5	108.415	C2	C3	H9	120.532
C2	C4	C6	108.415	C2	C4	H10	120.532
C3	C1	C4	89.002	C3	C1	H7	135.276
C3	C2	C4	89.002	C3	C2	H8	135.276
C3	C5	C6	106.060	C3	C5	H11	125.093
C4	C1	H7	135.276	C4	C2	H8	135.276
C4	C6	C5	106.060	C4	C6	H12	125.093
C5	C3	H9	123.635	C5	C6	H12	128.847
C6	C4	H10	123.635	C6	C5	H11	128.847

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)