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	hartrees
Energy at 0K	-231.879692
Energy at 298.15K	-231.886071
HF Energy	-231.609372
Nuclear repulsion energy	213.367626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3140	7.07
2	A₁	3244	3109	8.38
3	A₁	3216	3083	0.75
4	A₁	1616	1549	3.76
5	A₁	1414	1355	0.15
6	A₁	1192	1143	2.17
7	A₁	1109	1063	2.25
8	A₁	987	946	0.27
9	A₁	914	876	0.02
10	A₁	763	731	2.25
11	A₁	680	652	6.30
12	A₂	1113	1067	0.00
13	A₂	911	873	0.00
14	A₂	886	849	0.00
15	A₂	780	748	0.00
16	A₂	542	520	0.00
17	B₁	3225	3091	9.91
18	B₁	1121	1074	21.25
19	B₁	994	953	0.12
20	B₁	759	728	83.53
21	B₁	634	607	0.00
22	B₁	513	492	8.90
23	B₂	3250	3115	4.72
24	B₂	3218	3084	22.68
25	B₂	1342	1286	4.47
26	B₂	1269	1217	3.56
27	B₂	1213	1162	1.58
28	B₂	984	943	0.32
29	B₂	861	825	4.44
30	B₂	822	788	10.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.729	0.000	-1.012
C2	-0.729	0.000	-1.012
C3	0.000	1.077	-0.202
C4	0.000	-1.077	-0.202
C5	0.000	0.674	1.253
C6	0.000	-0.674	1.253
H7	1.487	0.000	-1.794
H8	-1.487	0.000	-1.794
H9	0.000	2.114	-0.543
H10	0.000	-2.114	-0.543
H11	0.000	1.356	2.101
H12	0.000	-1.356	2.101

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4582	1.5322	1.5322	2.4729	2.4729	1.0892	2.3498	2.2847	2.2847	3.4727	3.4727
C2	1.4582		1.5322	1.5322	2.4729	2.4729	2.3498	1.0892	2.2847	2.2847	3.4727	3.4727
C3	1.5322	1.5322		2.1549	1.5106	2.2771	2.4301	2.4301	1.0911	3.2096	2.3203	3.3506
C4	1.5322	1.5322	2.1549		2.2771	1.5106	2.4301	2.4301	3.2096	1.0911	3.3506	2.3203
C5	2.4729	2.4729	1.5106	2.2771		1.3472	3.4571	3.4571	2.3027	3.3164	1.0882	2.1993
C6	2.4729	2.4729	2.2771	1.5106	1.3472		3.4571	3.4571	3.3164	2.3027	2.1993	1.0882
H7	1.0892	2.3498	2.4301	2.4301	3.4571	3.4571		2.9732	2.8712	2.8712	4.3844	4.3844
H8	2.3498	1.0892	2.4301	2.4301	3.4571	3.4571	2.9732		2.8712	2.8712	4.3844	4.3844
H9	2.2847	2.2847	1.0911	3.2096	2.3027	3.3164	2.8712	2.8712		4.2279	2.7511	4.3626
H10	2.2847	2.2847	3.2096	1.0911	3.3164	2.3027	2.8712	2.8712	4.2279		4.3626	2.7511
H11	3.4727	3.4727	2.3203	3.3506	1.0882	2.1993	4.3844	4.3844	2.7511	4.3626		2.7113
H12	3.4727	3.4727	3.3506	2.3203	2.1993	1.0882	4.3844	4.3844	4.3626	2.7511	2.7113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.586	C1	C2	C4	61.586
C1	C2	H8	134.069	C1	C3	C2	56.829
C1	C3	C5	108.724	C1	C3	H9	120.195
C1	C4	C2	56.829	C1	C4	C6	108.724
C1	C4	H10	120.195	C2	C1	C3	61.586
C2	C1	C4	61.586	C2	C1	H7	134.069
C2	C3	C5	108.724	C2	C3	H9	120.195
C2	C4	C6	108.724	C2	C4	H10	120.195
C3	C1	C4	89.373	C3	C1	H7	135.276
C3	C2	C4	89.373	C3	C2	H8	135.276
C3	C5	C6	105.507	C3	C5	H11	125.684
C4	C1	H7	135.276	C4	C2	H8	135.276
C4	C6	C5	105.507	C4	C6	H12	125.684
C5	C3	H9	123.716	C5	C6	H12	128.810
C6	C4	H10	123.716	C6	C5	H11	128.810

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)