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	hartrees
Energy at 0K	-231.973140
Energy at 298.15K
HF Energy	-231.665049
Nuclear repulsion energy	214.620206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3271	5.77
2	A₁	3250	3250	8.29
3	A₁	3217	3217	1.13
4	A₁	1607	1607	6.20
5	A₁	1411	1411	0.06
6	A₁	1204	1204	3.46
7	A₁	1125	1125	2.94
8	A₁	998	998	0.28
9	A₁	905	905	0.29
10	A₁	775	775	3.30
11	A₁	696	696	4.96
12	A₂	1134	1134	0.00
13	A₂	916	916	0.00
14	A₂	897	897	0.00
15	A₂	773	773	0.00
16	A₂	547	547	0.00
17	B₁	3232	3232	10.22
18	B₁	1128	1128	28.88
19	B₁	1012	1012	0.01
20	B₁	759	759	98.32
21	B₁	631	631	0.65
22	B₁	515	515	14.30
23	B₂	3248	3248	4.77
24	B₂	3218	3218	21.45
25	B₂	1352	1352	6.25
26	B₂	1283	1283	1.71
27	B₂	1218	1218	2.92
28	B₂	996	996	0.15
29	B₂	869	869	3.91
30	B₂	831	831	11.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.723	0.000	-1.008
C2	-0.723	0.000	-1.008
C3	0.000	1.073	-0.202
C4	0.000	-1.073	-0.202
C5	0.000	0.669	1.248
C6	0.000	-0.669	1.248
H7	1.474	0.000	-1.781
H8	-1.474	0.000	-1.781
H9	0.000	2.100	-0.539
H10	0.000	-2.100	-0.539
H11	0.000	1.345	2.088
H12	0.000	-1.345	2.088

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4455	1.5242	1.5242	2.4613	2.4613	1.0780	2.3289	2.2694	2.2694	3.4515	3.4515
C2	1.4455		1.5242	1.5242	2.4613	2.4613	2.3289	1.0780	2.2694	2.2694	3.4515	3.4515
C3	1.5242	1.5242		2.1462	1.5054	2.2665	2.4118	2.4118	1.0806	3.1907	2.3057	3.3302
C4	1.5242	1.5242	2.1462		2.2665	1.5054	2.4118	2.4118	3.1907	1.0806	3.3302	2.3057
C5	2.4613	2.4613	1.5054	2.2665		1.3376	3.4342	3.4342	2.2897	3.2954	1.0781	2.1819
C6	2.4613	2.4613	2.2665	1.5054	1.3376		3.4342	3.4342	3.2954	2.2897	2.1819	1.0781
H7	1.0780	2.3289	2.4118	2.4118	3.4342	3.4342		2.9481	2.8500	2.8500	4.3528	4.3528
H8	2.3289	1.0780	2.4118	2.4118	3.4342	3.4342	2.9481		2.8500	2.8500	4.3528	4.3528
H9	2.2694	2.2694	1.0806	3.1907	2.2897	3.2954	2.8500	2.8500		4.1994	2.7333	4.3322
H10	2.2694	2.2694	3.1907	1.0806	3.2954	2.2897	2.8500	2.8500	4.1994		4.3322	2.7333
H11	3.4515	3.4515	2.3057	3.3302	1.0781	2.1819	4.3528	4.3528	2.7333	4.3322		2.6902
H12	3.4515	3.4515	3.3302	2.3057	2.1819	1.0781	4.3528	4.3528	4.3322	2.7333	2.6902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.693	C1	C2	C4	61.693
C1	C2	H8	134.180	C1	C3	C2	56.614
C1	C3	C5	108.670	C1	C3	H9	120.247
C1	C4	C2	56.614	C1	C4	C6	108.670
C1	C4	H10	120.247	C2	C1	C3	61.693
C2	C1	C4	61.693	C2	C1	H7	134.180
C2	C3	C5	108.670	C2	C3	H9	120.247
C2	C4	C6	108.670	C2	C4	H10	120.247
C3	C1	C4	89.506	C3	C1	H7	135.201
C3	C2	C4	89.506	C3	C2	H8	135.201
C3	C5	C6	105.580	C3	C5	H11	125.566
C4	C1	H7	135.201	C4	C2	H8	135.201
C4	C6	C5	105.580	C4	C6	H12	125.566
C5	C3	H9	123.778	C5	C6	H12	128.854
C6	C4	H10	123.778	C6	C5	H11	128.854

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)