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	hartrees
Energy at 0K	-230.983298
Energy at 298.15K	-230.989544
HF Energy	-230.470080
Nuclear repulsion energy	208.863224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3149	1.31
2	A₁	3260	3140	20.01
3	A₁	3208	3090	3.50
4	A₁	1527	1470	4.96
5	A₁	1335	1286	0.07
6	A₁	1148	1105	1.32
7	A₁	1109	1068	9.45
8	A₁	984	948	0.34
9	A₁	869	837	0.11
10	A₁	792	763	14.05
11	A₁	658	634	2.02
12	A₂	1134	1092	0.00
13	A₂	916	882	0.00
14	A₂	871	839	0.00
15	A₂	731	704	0.00
16	A₂	528	508	0.00
17	B₁	3247	3127	6.61
18	B₁	1108	1067	27.26
19	B₁	999	962	1.78
20	B₁	727	701	136.06
21	B₁	598	576	0.63
22	B₁	515	496	15.07
23	B₂	3229	3110	14.85
24	B₂	3205	3087	20.20
25	B₂	1331	1282	6.59
26	B₂	1257	1211	0.57
27	B₂	1192	1148	1.39
28	B₂	993	956	0.11
29	B₂	855	823	3.33
30	B₂	818	788	13.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.759	0.000	-1.033
C2	-0.759	0.000	-1.033
C3	0.000	1.107	-0.202
C4	0.000	-1.107	-0.202
C5	0.000	0.690	1.274
C6	0.000	-0.690	1.274
H7	1.515	0.000	-1.815
H8	-1.515	0.000	-1.815
H9	0.000	2.146	-0.541
H10	0.000	-2.146	-0.541
H11	0.000	1.375	2.122
H12	0.000	-1.375	2.122

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5171	1.5783	1.5783	2.5248	2.5248	1.0880	2.4042	2.3289	2.3289	3.5242	3.5242
C2	1.5171		1.5783	1.5783	2.5248	2.5248	2.4042	1.0880	2.3289	2.3289	3.5242	3.5242
C3	1.5783	1.5783		2.2142	1.5344	2.3257	2.4742	2.4742	1.0931	3.2710	2.3398	3.4003
C4	1.5783	1.5783	2.2142		2.3257	1.5344	2.4742	2.4742	3.2710	1.0931	3.4003	2.3398
C5	2.5248	2.5248	1.5344	2.3257		1.3795	3.5093	3.5093	2.3276	3.3674	1.0899	2.2317
C6	2.5248	2.5248	2.3257	1.5344	1.3795		3.5093	3.5093	3.3674	2.3276	2.2317	1.0899
H7	1.0880	2.4042	2.4742	2.4742	3.5093	3.5093		3.0296	2.9197	2.9197	4.4370	4.4370
H8	2.4042	1.0880	2.4742	2.4742	3.5093	3.5093	3.0296		2.9197	2.9197	4.4370	4.4370
H9	2.3289	2.3289	1.0931	3.2710	2.3276	3.3674	2.9197	2.9197		4.2927	2.7730	4.4149
H10	2.3289	2.3289	3.2710	1.0931	3.3674	2.3276	2.9197	2.9197	4.2927		4.4149	2.7730
H11	3.5242	3.5242	2.3398	3.4003	1.0899	2.2317	4.4370	4.4370	2.7730	4.4149		2.7492
H12	3.5242	3.5242	3.4003	2.3398	2.2317	1.0899	4.4370	4.4370	4.4149	2.7730	2.7492

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.274	C1	C2	C4	61.274
C1	C2	H8	134.032	C1	C3	C2	57.451
C1	C3	C5	108.403	C1	C3	H9	120.244
C1	C4	C2	57.451	C1	C4	C6	108.403
C1	C4	H10	120.244	C2	C1	C3	61.274
C2	C1	C4	61.274	C2	C1	H7	134.032
C2	C3	C5	108.403	C2	C3	H9	120.244
C2	C4	C6	108.403	C2	C4	H10	120.244
C3	C1	C4	89.085	C3	C1	H7	135.434
C3	C2	C4	89.085	C3	C2	H8	135.434
C3	C5	C6	105.782	C3	C5	H11	125.290
C4	C1	H7	135.434	C4	C2	H8	135.434
C4	C6	C5	105.782	C4	C6	H12	125.290
C5	C3	H9	123.845	C5	C6	H12	128.928
C6	C4	H10	123.845	C6	C5	H11	128.928

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)