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	hartrees
Energy at 0K	-231.690573
Energy at 298.15K
HF Energy	-231.507793
Nuclear repulsion energy	212.248064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3292	1.67
2	A₁	3285	3285	21.65
3	A₁	3246	3246	2.19
4	A₁	1610	1610	2.57
5	A₁	1392	1392	0.15
6	A₁	1195	1195	2.29
7	A₁	1140	1140	3.28
8	A₁	1010	1010	0.36
9	A₁	908	908	0.00
10	A₁	798	798	10.08
11	A₁	728	728	0.89
12	A₂	1157	1157	0.00
13	A₂	951	951	0.00
14	A₂	899	899	0.00
15	A₂	747	747	0.00
16	A₂	547	547	0.00
17	B₁	3265	3265	10.28
18	B₁	1135	1135	27.11
19	B₁	1043	1043	0.03
20	B₁	760	760	93.08
21	B₁	634	634	0.75
22	B₁	523	523	13.21
23	B₂	3263	3263	12.64
24	B₂	3245	3245	16.07
25	B₂	1366	1366	6.38
26	B₂	1301	1301	0.30
27	B₂	1214	1214	2.35
28	B₂	1002	1002	0.05
29	B₂	878	878	0.78
30	B₂	835	835	13.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	0.000	-1.024
C2	-0.736	0.000	-1.024
C3	0.000	1.087	-0.199
C4	0.000	-1.087	-0.199
C5	0.000	0.676	1.257
C6	0.000	-0.676	1.257
H7	1.509	0.000	-1.777
H8	-1.509	0.000	-1.777
H9	0.000	2.120	-0.526
H10	0.000	-2.120	-0.526
H11	0.000	1.356	2.098
H12	0.000	-1.356	2.098

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4718	1.5507	1.5507	2.4908	2.4908	1.0793	2.3681	2.2984	2.2984	3.4827	3.4827
C2	1.4718		1.5507	1.5507	2.4908	2.4908	2.3681	1.0793	2.2984	2.2984	3.4827	3.4827
C3	1.5507	1.5507		2.1747	1.5136	2.2868	2.4393	2.4393	1.0828	3.2236	2.3130	3.3535
C4	1.5507	1.5507	2.1747		2.2868	1.5136	2.4393	2.4393	3.2236	1.0828	3.3535	2.3130
C5	2.4908	2.4908	1.5136	2.2868		1.3511	3.4557	3.4557	2.2947	3.3157	1.0814	2.1983
C6	2.4908	2.4908	2.2868	1.5136	1.3511		3.4557	3.4557	3.3157	2.2947	2.1983	1.0814
H7	1.0793	2.3681	2.4393	2.4393	3.4557	3.4557		3.0190	2.8872	2.8872	4.3741	4.3741
H8	2.3681	1.0793	2.4393	2.4393	3.4557	3.4557	3.0190		2.8872	2.8872	4.3741	4.3741
H9	2.2984	2.2984	1.0828	3.2236	2.2947	3.3157	2.8872	2.8872		4.2392	2.7332	4.3547
H10	2.2984	2.2984	3.2236	1.0828	3.3157	2.2947	2.8872	2.8872	4.2392		4.3547	2.7332
H11	3.4827	3.4827	2.3130	3.3535	1.0814	2.1983	4.3741	4.3741	2.7332	4.3547		2.7111
H12	3.4827	3.4827	3.3535	2.3130	2.1983	1.0814	4.3741	4.3741	4.3547	2.7332	2.7111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.670	C1	C2	C4	61.670
C1	C2	H8	135.788	C1	C3	C2	56.659
C1	C3	C5	108.739	C1	C3	H9	120.523
C1	C4	C2	56.659	C1	C4	C6	108.739
C1	C4	H10	120.523	C2	C1	C3	61.670
C2	C1	C4	61.670	C2	C1	H7	135.788
C2	C3	C5	108.739	C2	C3	H9	120.523
C2	C4	C6	108.739	C2	C4	H10	120.523
C3	C1	C4	89.048	C3	C1	H7	135.330
C3	C2	C4	89.048	C3	C2	H8	135.330
C3	C5	C6	105.787	C3	C5	H11	125.250
C4	C1	H7	135.330	C4	C2	H8	135.330
C4	C6	C5	105.787	C4	C6	H12	125.250
C5	C3	H9	123.356	C5	C6	H12	128.963
C6	C4	H10	123.356	C6	C5	H11	128.963

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)