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	hartrees
Energy at 0K	-231.898785
Energy at 298.15K	-231.905141
HF Energy	-231.618284
Nuclear repulsion energy	213.305009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3146	6.18
2	A₁	3247	3123	9.13
3	A₁	3216	3094	0.90
4	A₁	1597	1536	8.85
5	A₁	1404	1350	0.22
6	A₁	1188	1143	3.98
7	A₁	1108	1066	2.56
8	A₁	987	950	0.18
9	A₁	905	871	0.36
10	A₁	762	733	3.15
11	A₁	679	653	5.16
12	A₂	1116	1073	0.00
13	A₂	903	869	0.00
14	A₂	873	840	0.00
15	A₂	767	738	0.00
16	A₂	537	517	0.00
17	B₁	3228	3105	11.33
18	B₁	1113	1070	27.52
19	B₁	988	951	0.01
20	B₁	749	720	96.10
21	B₁	621	597	1.53
22	B₁	504	485	14.06
23	B₂	3246	3122	5.69
24	B₂	3218	3095	21.67
25	B₂	1336	1285	5.14
26	B₂	1265	1217	3.22
27	B₂	1208	1162	2.53
28	B₂	987	949	0.53
29	B₂	861	828	4.78
30	B₂	819	788	9.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.730	0.000	-1.011
C2	-0.730	0.000	-1.011
C3	0.000	1.079	-0.202
C4	0.000	-1.079	-0.202
C5	0.000	0.675	1.253
C6	0.000	-0.675	1.253
H7	1.484	0.000	-1.793
H8	-1.484	0.000	-1.793
H9	0.000	2.114	-0.543
H10	0.000	-2.114	-0.543
H11	0.000	1.355	2.101
H12	0.000	-1.355	2.101

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4591	1.5336	1.5336	2.4727	2.4727	1.0867	2.3479	2.2850	2.2850	3.4715	3.4715
C2	1.4591		1.5336	1.5336	2.4727	2.4727	2.3479	1.0867	2.2850	2.2850	3.4715	3.4715
C3	1.5336	1.5336		2.1590	1.5106	2.2792	2.4289	2.4289	1.0892	3.2117	2.3193	3.3509
C4	1.5336	1.5336	2.1590		2.2792	1.5106	2.4289	2.4289	3.2117	1.0892	3.3509	2.3193
C5	2.4727	2.4727	1.5106	2.2792		1.3491	3.4550	3.4550	2.3014	3.3168	1.0867	2.1991
C6	2.4727	2.4727	2.2792	1.5106	1.3491		3.4550	3.4550	3.3168	2.3014	2.1991	1.0867
H7	1.0867	2.3479	2.4289	2.4289	3.4550	3.4550		2.9688	2.8700	2.8700	4.3817	4.3817
H8	2.3479	1.0867	2.4289	2.4289	3.4550	3.4550	2.9688		2.8700	2.8700	4.3817	4.3817
H9	2.2850	2.2850	1.0892	3.2117	2.3014	3.3168	2.8700	2.8700		4.2282	2.7502	4.3611
H10	2.2850	2.2850	3.2117	1.0892	3.3168	2.3014	2.8700	2.8700	4.2282		4.3611	2.7502
H11	3.4715	3.4715	2.3193	3.3509	1.0867	2.1991	4.3817	4.3817	2.7502	4.3611		2.7093
H12	3.4715	3.4715	3.3509	2.3193	2.1991	1.0867	4.3817	4.3817	4.3611	2.7502	2.7093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.596	C1	C2	C4	61.596
C1	C2	H8	133.998	C1	C3	C2	56.809
C1	C3	C5	108.635	C1	C3	H9	120.253
C1	C4	C2	56.809	C1	C4	C6	108.635
C1	C4	H10	120.253	C2	C1	C3	61.596
C2	C1	C4	61.596	C2	C1	H7	133.998
C2	C3	C5	108.635	C2	C3	H9	120.253
C2	C4	C6	108.635	C2	C4	H10	120.253
C3	C1	C4	89.477	C3	C1	H7	135.228
C3	C2	C4	89.477	C3	C2	H8	135.228
C3	C5	C6	105.549	C3	C5	H11	125.710
C4	C1	H7	135.228	C4	C2	H8	135.228
C4	C6	C5	105.549	C4	C6	H12	125.710
C5	C3	H9	123.756	C5	C6	H12	128.741
C6	C4	H10	123.756	C6	C5	H11	128.741

All results from a given calculation for C₆H₆ (Benzvalene)

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

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)