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	hartrees
Energy at 0K	-232.620448
Energy at 298.15K	-232.629619
HF Energy	-231.809503
Nuclear repulsion energy	225.930832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	3075	12.25
2	A	3268	3068	23.41
3	A	3246	3047	12.23
4	A	3243	3044	11.97
5	A	3233	3035	7.62
6	A	3189	2993	14.45
7	A	3124	2932	22.55
8	A	3088	2898	35.88
9	A	1720	1615	1.42
10	A	1551	1456	2.09
11	A	1542	1447	1.73
12	A	1439	1351	0.91
13	A	1434	1346	3.85
14	A	1373	1289	1.46
15	A	1351	1268	0.02
16	A	1249	1172	2.22
17	A	1228	1153	1.36
18	A	1172	1100	0.44
19	A	1144	1074	1.82
20	A	1133	1063	0.08
21	A	1115	1046	7.00
22	A	1098	1031	5.49
23	A	1059	994	3.42
24	A	1046	982	1.09
25	A	977	917	4.54
26	A	961	902	2.97
27	A	939	882	2.52
28	A	923	867	2.43
29	A	848	796	8.09
30	A	809	759	10.69
31	A	797	748	0.75
32	A	742	696	38.99
33	A	698	655	1.72
34	A	493	462	5.59
35	A	360	338	0.57
36	A	285	268	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.646	-0.772	-0.388
C2	-0.790	-1.157	-0.036
C3	0.717	0.744	-0.442
C4	1.450	-0.020	0.638
C5	-1.464	0.181	0.206
C6	-0.651	1.211	-0.059
H7	1.185	-1.374	-1.112
H8	-1.270	-1.697	-0.863
H9	-0.840	-1.813	0.843
H10	1.287	1.269	-1.204
H11	1.067	0.053	1.653
H12	2.531	-0.089	0.565
H13	-2.486	0.265	0.565
H14	-0.912	2.261	0.039

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5279	1.5188	1.5046	2.3899	2.3919	1.0855	2.1798	2.1926	2.2892	2.2412	2.2202	3.4335	3.4357
C2	1.5279		2.4599	2.6005	1.5171	2.3723	2.2606	1.0982	1.0977	3.4004	2.7865	3.5401	2.2927	3.4206
C3	1.5188	2.4599		1.5126	2.3441	1.4949	2.2706	3.1759	3.2581	1.0861	2.2335	2.2365	3.3912	2.2766
C4	1.5046	2.6005	1.5126		2.9524	2.5324	2.2281	3.5299	2.9153	2.2536	1.0870	1.0863	3.9463	3.3371
C5	2.3899	1.5171	2.3441	2.9524		1.3395	3.3431	2.1696	2.1837	3.2772	2.9181	4.0205	1.0859	2.1587
C6	2.3919	2.3723	1.4949	2.5324	1.3395		3.3412	3.0805	3.1614	2.2510	2.6874	3.4937	2.1569	1.0859
H7	1.0855	2.2606	2.2706	2.2281	3.3431	3.3412		2.4894	2.8495	2.6463	3.1136	2.5046	4.3563	4.3514
H8	2.1798	1.0982	3.1759	3.5299	2.1696	3.0805	2.4894		1.7627	3.9311	3.8539	4.3672	2.7141	4.0754
H9	2.1926	1.0977	3.2581	2.9153	2.1837	3.1614	2.8495	1.7627		4.2673	2.7884	3.7966	2.6649	4.1527
H10	2.2892	3.4004	1.0861	2.2536	3.2772	2.2510	2.6463	3.9311	4.2673		3.1118	2.5536	4.2858	2.7132
H11	2.2412	2.7865	2.2335	1.0870	2.9181	2.6874	3.1136	3.8539	2.7884	3.1118		1.8295	3.7216	3.3752
H12	2.2202	3.5401	2.2365	1.0863	4.0205	3.4937	2.5046	4.3672	3.7966	2.5536	1.8295		5.0294	4.2016
H13	3.4335	2.2927	3.3912	3.9463	1.0859	2.1569	4.3563	2.7141	2.6649	4.2858	3.7216	5.0294		2.5956
H14	3.4357	3.4206	2.2766	3.3371	2.1587	1.0859	4.3514	4.0754	4.1527	2.7132	3.3752	4.2016	2.5956

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.418	C1	C2	H8	111.156
C1	C2	H9	112.213	C1	C3	C4	59.516
C1	C3	C6	105.058	C1	C3	H10	122.115
C1	C4	C3	60.447	C1	C4	H11	118.836
C1	C4	H12	117.027	C2	C1	C3	107.687
C2	C1	C4	118.083	C2	C1	H7	118.789
C2	C5	C6	112.144	C2	C5	H13	122.612
C3	C1	C4	60.037	C3	C1	H7	120.443
C3	C4	H11	117.519	C3	C4	H12	117.824
C3	C6	C5	111.471	C3	C6	H14	123.016
C4	C1	H7	117.782	C4	C3	C6	114.712
C4	C3	H10	119.359	C5	C2	H8	111.103
C5	C2	H9	112.266	C5	C6	H14	125.427
C6	C3	H10	120.593	C6	C5	H13	125.241
H8	C2	H9	106.781	H11	C4	H12	114.663

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

using model chemistry: MP3/6-31G*

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

using model chemistry: MP3/6-31G*

States and conformations

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