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	hartrees
Energy at 0K	-228.126342
Energy at 298.15K	-228.132741
HF Energy	-227.775879
Nuclear repulsion energy	210.609226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3573	3176	0.13
2	A₁	3559	3164	3.68
3	A₁	3526	3134	2.62
4	A₁	1703	1514	0.84
5	A₁	1542	1371	0.65
6	A₁	1293	1149	1.14
7	A₁	1202	1069	0.62
8	A₁	1075	956	0.63
9	A₁	1040	924	0.00
10	A₁	864	768	0.38
11	A₁	804	715	2.10
12	A₂	1229	1093	0.00
13	A₂	1036	921	0.00
14	A₂	981	872	0.00
15	A₂	941	836	0.00
16	A₂	574	511	0.00
17	B₁	3530	3138	7.48
18	B₁	1296	1152	6.17
19	B₁	1115	991	0.05
20	B₁	872	775	21.67
21	B₁	745	662	2.17
22	B₁	551	490	2.66
23	B₂	3542	3148	7.50
24	B₂	3525	3133	0.02
25	B₂	1480	1316	1.38
26	B₂	1421	1263	0.32
27	B₂	1335	1187	0.15
28	B₂	1072	952	0.57
29	B₂	925	822	0.04
30	B₂	884	786	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.741	0.000	-1.033
C2	-0.741	0.000	-1.033
C3	0.000	1.085	-0.207
C4	0.000	-1.085	-0.207
C5	0.000	0.678	1.275
C6	0.000	-0.678	1.275
H7	1.531	0.000	-1.794
H8	-1.531	0.000	-1.794
H9	0.000	2.134	-0.542
H10	0.000	-2.134	-0.542
H11	0.000	1.376	2.122
H12	0.000	-1.376	2.122

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4827	1.5520	1.5520	2.5176	2.5176	1.0968	2.3967	2.3115	2.3115	3.5206	3.5206
C2	1.4827		1.5520	1.5520	2.5176	2.5176	2.3967	1.0968	2.3115	2.3115	3.5206	3.5206
C3	1.5520	1.5520		2.1695	1.5370	2.3034	2.4577	2.4577	1.1010	3.2357	2.3466	3.3879
C4	1.5520	1.5520	2.1695		2.3034	1.5370	2.4577	2.4577	3.2357	1.1010	3.3879	2.3466
C5	2.5176	2.5176	1.5370	2.3034		1.3566	3.4964	3.4964	2.3281	3.3480	1.0968	2.2220
C6	2.5176	2.5176	2.3034	1.5370	1.3566		3.4964	3.4964	3.3480	2.3281	2.2220	1.0968
H7	1.0968	2.3967	2.4577	2.4577	3.4964	3.4964		3.0629	2.9094	2.9094	4.4237	4.4237
H8	2.3967	1.0968	2.4577	2.4577	3.4964	3.4964	3.0629		2.9094	2.9094	4.4237	4.4237
H9	2.3115	2.3115	1.1010	3.2357	2.3281	3.3480	2.9094	2.9094		4.2671	2.7690	4.4059
H10	2.3115	2.3115	3.2357	1.1010	3.3480	2.3281	2.9094	2.9094	4.2671		4.4059	2.7690
H11	3.5206	3.5206	2.3466	3.3879	1.0968	2.2220	4.4237	4.4237	2.7690	4.4059		2.7525
H12	3.5206	3.5206	3.3879	2.3466	2.2220	1.0968	4.4237	4.4237	4.4059	2.7690	2.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.467	C1	C2	C4	61.467
C1	C2	H8	136.083	C1	C3	C2	57.066
C1	C3	C5	109.179	C1	C3	H9	120.255
C1	C4	C2	57.066	C1	C4	C6	109.179
C1	C4	H10	120.255	C2	C1	C3	61.467
C2	C1	C4	61.467	C2	C1	H7	136.083
C2	C3	C5	109.179	C2	C3	H9	120.255
C2	C4	C6	109.179	C2	C4	H10	120.255
C3	C1	C4	88.683	C3	C1	H7	135.503
C3	C2	C4	88.683	C3	C2	H8	135.503
C3	C5	C6	105.334	C3	C5	H11	125.149
C4	C1	H7	135.503	C4	C2	H8	135.503
C4	C6	C5	105.334	C4	C6	H12	125.149
C5	C3	H9	123.047	C5	C6	H12	129.517
C6	C4	H10	123.047	C6	C5	H11	129.517

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)