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	hartrees
Energy at 0K	-38.643694
Energy at 298.15K	-38.652601
Nuclear repulsion energy	117.266551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3101	30.18
2	A	3198	3088	27.08
3	A	3169	3060	24.95
4	A	3166	3057	18.77
5	A	3155	3047	10.98
6	A	3120	3013	33.46
7	A	3058	2953	41.15
8	A	3023	2920	59.21
9	A	1666	1609	6.28
10	A	1486	1435	2.38
11	A	1476	1426	1.58
12	A	1374	1327	3.97
13	A	1367	1320	0.56
14	A	1319	1273	1.30
15	A	1280	1236	0.03
16	A	1195	1154	5.04
17	A	1173	1133	1.67
18	A	1112	1074	0.89
19	A	1083	1046	0.64
20	A	1073	1036	0.06
21	A	1055	1019	7.62
22	A	1032	997	12.68
23	A	1005	971	4.10
24	A	982	948	1.36
25	A	939	906	1.64
26	A	928	897	5.99
27	A	912	881	7.75
28	A	871	841	6.50
29	A	793	766	11.57
30	A	765	739	18.09
31	A	752	727	0.90
32	A	725	700	60.93
33	A	658	635	1.60
34	A	467	451	8.54
35	A	342	330	0.99
36	A	270	261	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.631	-0.786	-0.390
C2	-0.832	-1.140	-0.046
C3	0.738	0.750	-0.454
C4	1.457	-0.039	0.655
C5	-1.487	0.224	0.198
C6	-0.632	1.252	-0.073
H7	1.168	-1.408	-1.112
H8	-1.323	-1.669	-0.885
H9	-0.906	-1.801	0.838
H10	1.332	1.268	-1.212
H11	1.075	0.052	1.677
H12	2.546	-0.136	0.571
H13	-2.514	0.338	0.556
H14	-0.881	2.315	0.008

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5439	1.5410	1.5272	2.4195	2.4191	1.0937	2.2008	2.2140	2.3213	2.2743	2.2388	3.4719	3.4732
C2	1.5439		2.4898	2.6345	1.5329	2.4005	2.2818	1.1068	1.1062	3.4412	2.8327	3.5772	2.3188	3.4557
C3	1.5410	2.4898		1.5391	2.3768	1.5079	2.2968	3.2068	3.2980	1.0944	2.2674	2.2590	3.4301	2.2984
C4	1.5272	2.6345	1.5391		2.9907	2.5612	2.2543	3.5715	2.9535	2.2828	1.0948	1.0966	3.9902	3.3801
C5	2.4195	1.5329	2.3768	2.9907		1.3640	3.3807	2.1873	2.2019	3.3205	2.9634	4.0660	1.0940	2.1852
C6	2.4191	2.4005	1.5079	2.5612	1.3640		3.3760	3.1100	3.1978	2.2710	2.7231	3.5268	2.1852	1.0946
H7	1.0937	2.2818	2.2968	2.2543	3.3807	3.3760		2.5147	2.8739	2.6834	3.1498	2.5203	4.4034	4.3947
H8	2.2008	1.1068	3.2068	3.5715	2.1873	3.1100	2.5147		1.7767	3.9734	3.9083	4.4089	2.7428	4.1070
H9	2.2140	1.1062	3.2980	2.9535	2.2019	3.1978	2.8739	1.7767		4.3168	2.8397	3.8423	2.6904	4.1991
H10	2.3213	3.4412	1.0944	2.2828	3.3205	2.2710	2.6834	3.9734	4.3168		3.1454	2.5735	4.3347	2.7351
H11	2.2743	2.8327	2.2674	1.0948	2.9634	2.7231	3.1498	3.9083	2.8397	3.1454		1.8499	3.7712	3.4255
H12	2.2388	3.5772	2.2590	1.0966	4.0660	3.5268	2.5203	4.4089	3.8423	2.5735	1.8499		5.0823	4.2502
H13	3.4719	2.3188	3.4301	3.9902	1.0940	2.1852	4.4034	2.7428	2.6904	4.3347	3.7712	5.0823		2.6231
H14	3.4732	3.4557	2.2984	3.3801	2.1852	1.0946	4.3947	4.1070	4.1991	2.7351	3.4255	4.2502	2.6231

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.695	C1	C2	H8	111.186
C1	C2	H9	112.272	C1	C3	C4	59.449
C1	C3	C6	105.013	C1	C3	H10	122.578
C1	C4	C3	60.339	C1	C4	H11	119.406
C1	C4	H12	116.182	C2	C1	C3	107.628
C2	C1	C4	118.147	C2	C1	H7	118.797
C2	C5	C6	111.783	C2	C5	H13	123.071
C3	C1	C4	60.213	C3	C1	H7	120.375
C3	C4	H11	117.840	C3	C4	H12	116.993
C3	C6	C5	111.615	C3	C6	H14	123.265
C4	C1	H7	117.716	C4	C3	C6	114.399
C4	C3	H10	119.227	C5	C2	H8	110.884
C5	C2	H9	112.083	C5	C6	H14	125.085
C6	C3	H10	120.714	C6	C5	H13	125.142
H8	C2	H9	106.810	H11	C4	H12	115.174

All results from a given calculation for C₆H₈ (Bicyclo[3.1.0]hex-2-ene)

using model chemistry: B3LYP/CEP-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.198
2	C	-0.297
3	C	-0.091
4	C	-0.516
5	C	-0.271
6	C	-0.389
7	H	0.256
8	H	0.145
9	H	0.140
10	H	0.256
11	H	0.224
12	H	0.167
13	H	0.291
14	H	0.282

	x	y	z	Total
	0.158	-0.251	-0.085	0.308
CHELPG
AIM
ESP

	x	y	z
x	9.677	0.587	-0.096
y	0.587	9.237	-0.155
z	-0.096	-0.155	6.790

<r²>	110.660
(<r²>)^1/2	10.520

All results from a given calculation for C6H8 (Bicyclo[3.1.0]hex-2-ene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[3.1.0]hex-2-ene)