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	hartrees
Energy at 0K	-231.937552
Energy at 298.15K	-231.943915
HF Energy	-231.635440
Nuclear repulsion energy	214.164299

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3262	10.76
2	A₁	3237	3237	15.75
3	A₁	3209	3209	0.86
4	A₁	1611	1611	3.31
5	A₁	1416	1416	0.02
6	A₁	1203	1203	2.64
7	A₁	1121	1121	3.07
8	A₁	997	997	0.19
9	A₁	908	908	0.07
10	A₁	767	767	2.85
11	A₁	677	677	7.67
12	A₂	1124	1124	0.00
13	A₂	910	910	0.00
14	A₂	866	866	0.00
15	A₂	779	779	0.00
16	A₂	545	545	0.00
17	B₁	3218	3218	17.00
18	B₁	1125	1125	28.45
19	B₁	995	995	0.01
20	B₁	757	757	100.57
21	B₁	621	621	0.43
22	B₁	513	513	14.74
23	B₂	3238	3238	10.51
24	B₂	3211	3211	28.78
25	B₂	1352	1352	5.98
26	B₂	1282	1282	2.79
27	B₂	1222	1222	2.43
28	B₂	995	995	0.17
29	B₂	868	868	4.56
30	B₂	830	830	10.93

Atom	x (Å)	y (Å)	z (Å)
C1	0.726	0.000	-1.009
C2	-0.726	0.000	-1.009
C3	0.000	1.075	-0.202
C4	0.000	-1.075	-0.202
C5	0.000	0.670	1.250
C6	0.000	-0.670	1.250
H7	1.476	0.000	-1.787
H8	-1.476	0.000	-1.787
H9	0.000	2.104	-0.541
H10	0.000	-2.104	-0.541
H11	0.000	1.347	2.092
H12	0.000	-1.347	2.092

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4521	1.5271	1.5271	2.4655	2.4655	1.0811	2.3356	2.2740	2.2740	3.4582	3.4582
C2	1.4521		1.5271	1.5271	2.4655	2.4655	2.3356	1.0811	2.2740	2.2740	3.4582	3.4582
C3	1.5271	1.5271		2.1496	1.5082	2.2706	2.4176	2.4176	1.0833	3.1965	2.3111	3.3368
C4	1.5271	1.5271	2.1496		2.2706	1.5082	2.4176	2.4176	3.1965	1.0833	3.3368	2.3111
C5	2.4655	2.4655	1.5082	2.2706		1.3402	3.4431	3.4431	2.2947	3.3022	1.0807	2.1863
C6	2.4655	2.4655	2.2706	1.5082	1.3402		3.4431	3.4431	3.3022	2.2947	2.1863	1.0807
H7	1.0811	2.3356	2.4176	2.4176	3.4431	3.4431		2.9517	2.8559	2.8559	4.3643	4.3643
H8	2.3356	1.0811	2.4176	2.4176	3.4431	3.4431	2.9517		2.8559	2.8559	4.3643	4.3643
H9	2.2740	2.2740	1.0833	3.1965	2.2947	3.3022	2.8559	2.8559		4.2074	2.7403	4.3415
H10	2.2740	2.2740	3.1965	1.0833	3.3022	2.2947	2.8559	2.8559	4.2074		4.3415	2.7403
H11	3.4582	3.4582	2.3111	3.3368	1.0807	2.1863	4.3643	4.3643	2.7403	4.3415		2.6950
H12	3.4582	3.4582	3.3368	2.3111	2.1863	1.0807	4.3643	4.3643	4.3415	2.7403	2.6950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.612	C1	C2	C4	61.612
C1	C2	H8	133.915	C1	C3	C2	56.775
C1	C3	C5	108.639	C1	C3	H9	120.222
C1	C4	C2	56.775	C1	C4	C6	108.639
C1	C4	H10	120.222	C2	C1	C3	61.612
C2	C1	C4	61.612	C2	C1	H7	133.915
C2	C3	C5	108.639	C2	C3	H9	120.222
C2	C4	C6	108.639	C2	C4	H10	120.222
C3	C1	C4	89.469	C3	C1	H7	135.233
C3	C2	C4	89.469	C3	C2	H8	135.233
C3	C5	C6	105.564	C3	C5	H11	125.623
C4	C1	H7	135.233	C4	C2	H8	135.233
C4	C6	C5	105.564	C4	C6	H12	125.623
C5	C3	H9	123.797	C5	C6	H12	128.812
C6	C4	H10	123.797	C6	C5	H11	128.812

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)