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	hartrees
Energy at 0K	-231.879941
Energy at 298.15K	-231.886377
HF Energy	-231.603927
Nuclear repulsion energy	214.343804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	3295	8.97
2	A₁	3271	3271	9.57
3	A₁	3236	3236	1.32
4	A₁	1634	1634	3.33
5	A₁	1435	1435	0.16
6	A₁	1219	1219	1.35
7	A₁	1133	1133	1.54
8	A₁	1004	1004	0.22
9	A₁	923	923	0.03
10	A₁	783	783	2.54
11	A₁	706	706	4.85
12	A₂	1145	1145	0.00
13	A₂	928	928	0.00
14	A₂	886	886	0.00
15	A₂	792	792	0.00
16	A₂	546	546	0.00
17	B₁	3253	3253	12.75
18	B₁	1144	1144	21.70
19	B₁	1020	1020	0.10
20	B₁	773	773	78.65
21	B₁	640	640	0.12
22	B₁	521	521	9.66
23	B₂	3271	3271	5.61
24	B₂	3237	3237	25.24
25	B₂	1368	1368	4.43
26	B₂	1298	1298	2.20
27	B₂	1242	1242	1.66
28	B₂	1006	1006	0.14
29	B₂	875	875	4.34
30	B₂	834	834	8.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	0.000	-1.010
C2	-0.724	0.000	-1.010
C3	0.000	1.072	-0.202
C4	0.000	-1.072	-0.202
C5	0.000	0.671	1.251
C6	0.000	-0.671	1.251
H7	1.479	0.000	-1.781
H8	-1.479	0.000	-1.781
H9	0.000	2.101	-0.540
H10	0.000	-2.101	-0.540
H11	0.000	1.349	2.090
H12	0.000	-1.349	2.090

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4477	1.5251	1.5251	2.4662	2.4662	1.0797	2.3341	2.2716	2.2716	3.4574	3.4574
C2	1.4477		1.5251	1.5251	2.4662	2.4662	2.3341	1.0797	2.2716	2.2716	3.4574	3.4574
C3	1.5251	1.5251		2.1450	1.5075	2.2692	2.4147	2.4147	1.0827	3.1917	2.3094	3.3346
C4	1.5251	1.5251	2.1450		2.2692	1.5075	2.4147	2.4147	3.1917	1.0827	3.3346	2.3094
C5	2.4662	2.4662	1.5075	2.2692		1.3410	3.4394	3.4394	2.2918	3.2997	1.0795	2.1870
C6	2.4662	2.4662	2.2692	1.5075	1.3410		3.4394	3.4394	3.2997	2.2918	2.1870	1.0795
H7	1.0797	2.3341	2.4147	2.4147	3.4394	3.4394		2.9580	2.8538	2.8538	4.3585	4.3585
H8	2.3341	1.0797	2.4147	2.4147	3.4394	3.4394	2.9580		2.8538	2.8538	4.3585	4.3585
H9	2.2716	2.2716	1.0827	3.1917	2.2918	3.2997	2.8538	2.8538		4.2026	2.7357	4.3382
H10	2.2716	2.2716	3.1917	1.0827	3.2997	2.2918	2.8538	2.8538	4.2026		4.3382	2.7357
H11	3.4574	3.4574	2.3094	3.3346	1.0795	2.1870	4.3585	4.3585	2.7357	4.3382		2.6975
H12	3.4574	3.4574	3.3346	2.3094	2.1870	1.0795	4.3585	4.3585	4.3382	2.7357	2.6975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.665	C1	C2	C4	61.665
C1	C2	H8	134.379	C1	C3	C2	56.671
C1	C3	C5	108.822	C1	C3	H9	120.221
C1	C4	C2	56.671	C1	C4	C6	108.822
C1	C4	H10	120.221	C2	C1	C3	61.665
C2	C1	C4	61.665	C2	C1	H7	134.379
C2	C3	C5	108.822	C2	C3	H9	120.221
C2	C4	C6	108.822	C2	C4	H10	120.221
C3	C1	C4	89.376	C3	C1	H7	135.257
C3	C2	C4	89.376	C3	C2	H8	135.257
C3	C5	C6	105.464	C3	C5	H11	125.614
C4	C1	H7	135.257	C4	C2	H8	135.257
C4	C6	C5	105.464	C4	C6	H12	125.614
C5	C3	H9	123.617	C5	C6	H12	128.922
C6	C4	H10	123.617	C6	C5	H11	128.922

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP=FULL/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=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)