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	hartrees
Energy at 0K	-231.937544
Energy at 298.15K
HF Energy	-231.635432
Nuclear repulsion energy	214.164293

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	15.74
3	A₁	3209	3209	0.85
4	A₁	1611	1611	3.30
5	A₁	1416	1416	0.02
6	A₁	1203	1203	2.64
7	A₁	1122	1122	3.07
8	A₁	997	997	0.19
9	A₁	908	908	0.06
10	A₁	768	768	2.89
11	A₁	678	678	7.64
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	3217	3217	16.97
18	B₁	1125	1125	28.48
19	B₁	996	996	0.01
20	B₁	758	758	100.63
21	B₁	621	621	0.43
22	B₁	513	513	14.69
23	B₂	3238	3238	10.52
24	B₂	3210	3210	28.78
25	B₂	1352	1352	5.99
26	B₂	1281	1281	2.79
27	B₂	1222	1222	2.44
28	B₂	994	994	0.17
29	B₂	868	868	4.54
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	-0.203
C4	0.000	-1.075	-0.203
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	2.093
H12	0.000	-1.347	2.093

	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	2.2739	2.2739	3.4582	3.4582
C2	1.4521		1.5271	1.5271	2.4655	2.4655	2.3356	1.0811	2.2739	2.2739	3.4582	3.4582
C3	1.5271	1.5271		2.1496	1.5082	2.2706	2.4176	2.4176	1.0833	3.1965	2.3112	3.3368
C4	1.5271	1.5271	2.1496		2.2706	1.5082	2.4176	2.4176	3.1965	1.0833	3.3368	2.3112
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	2.2739	2.2739	1.0833	3.1965	2.2947	3.3022	2.8559	2.8559		4.2074	2.7404	4.3415
H10	2.2739	2.2739	3.1965	1.0833	3.3022	2.2947	2.8559	2.8559	4.2074		4.3415	2.7404
H11	3.4582	3.4582	2.3112	3.3368	1.0807	2.1863	4.3643	4.3643	2.7404	4.3415		2.6950
H12	3.4582	3.4582	3.3368	2.3112	2.1863	1.0807	4.3643	4.3643	4.3415	2.7404	2.6950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.610	C1	C2	C4	61.610
C1	C2	H8	133.912	C1	C3	C2	56.779
C1	C3	C5	108.640	C1	C3	H9	120.222
C1	C4	C2	56.779	C1	C4	C6	108.640
C1	C4	H10	120.222	C2	C1	C3	61.610
C2	C1	C4	61.610	C2	C1	H7	133.912
C2	C3	C5	108.640	C2	C3	H9	120.222
C2	C4	C6	108.640	C2	C4	H10	120.222
C3	C1	C4	89.468	C3	C1	H7	135.234
C3	C2	C4	89.468	C3	C2	H8	135.234
C3	C5	C6	105.563	C3	C5	H11	125.625
C4	C1	H7	135.234	C4	C2	H8	135.234
C4	C6	C5	105.563	C4	C6	H12	125.625
C5	C3	H9	123.795	C5	C6	H12	128.812
C6	C4	H10	123.795	C6	C5	H11	128.812

All results from a given calculation for C₆H₆ (Benzvalene)

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

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)