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	hartrees
Energy at 0K	-232.649608
Energy at 298.15K	-232.658788
HF Energy	-231.809643
Nuclear repulsion energy	226.139630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	3075	12.24
2	A	3269	3068	22.76
3	A	3247	3046	12.25
4	A	3243	3043	11.93
5	A	3234	3034	7.60
6	A	3190	2993	14.27
7	A	3125	2932	22.36
8	A	3089	2899	35.57
9	A	1723	1617	1.41
10	A	1551	1456	2.26
11	A	1542	1447	1.73
12	A	1440	1352	0.95
13	A	1436	1348	3.92
14	A	1375	1290	1.52
15	A	1352	1269	0.02
16	A	1250	1173	2.25
17	A	1230	1154	1.34
18	A	1174	1101	0.46
19	A	1146	1075	1.77
20	A	1134	1064	0.07
21	A	1116	1047	7.12
22	A	1099	1032	5.58
23	A	1060	995	3.44
24	A	1048	983	1.06
25	A	978	918	4.47
26	A	962	902	3.21
27	A	945	886	2.33
28	A	925	868	2.63
29	A	849	797	8.04
30	A	810	760	10.72
31	A	798	749	0.80
32	A	745	699	38.93
33	A	699	656	1.71
34	A	494	463	5.56
35	A	361	339	0.57
36	A	286	268	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.658	-0.758	-0.405
C2	-0.772	-1.158	-0.033
C3	0.708	0.757	-0.427
C4	1.454	-0.017	0.627
C5	-1.472	0.163	0.205
C6	-0.672	1.202	-0.052
H7	1.180	-1.358	-1.143
H8	-1.256	-1.736	-0.832
H9	-0.794	-1.790	0.864
H10	1.259	1.321	-1.174
H11	1.096	0.022	1.654
H12	2.539	-0.064	0.562
H13	-2.503	0.222	0.541
H14	-0.941	2.250	0.036

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5311	1.5156	1.5002	2.3997	2.3952	1.0846	2.1909	2.1874	2.2961	2.2451	2.2261	3.4421	3.4349
C2	1.5311		2.4518	2.5880	1.5139	2.3627	2.2543	1.0978	1.0980	3.4015	2.7799	3.5377	2.2867	3.4128
C3	1.5156	2.4518		1.5060	2.3459	1.4976	2.2823	3.1986	3.2260	1.0861	2.2408	2.2375	3.3960	2.2720
C4	1.5002	2.5880	1.5060		2.9626	2.5435	2.2380	3.5256	2.8731	2.2520	1.0880	1.0874	3.9660	3.3505
C5	2.3997	1.5139	2.3459	2.9626		1.3366	3.3413	2.1742	2.1704	3.2710	2.9521	4.0335	1.0859	2.1599
C6	2.3952	2.3627	1.4976	2.5435	1.3366		3.3433	3.0956	3.1320	2.2363	2.7255	3.5059	2.1603	1.0849
H7	1.0846	2.2543	2.2823	2.2380	3.3413	3.3433		2.4842	2.8476	2.6804	3.1197	2.5354	4.3469	4.3482
H8	2.1909	1.0978	3.1986	3.5256	2.1742	3.0956	2.4842		1.7588	3.9727	3.8467	4.3745	2.6965	4.0912
H9	2.1874	1.0980	3.2260	2.8731	2.1704	3.1320	2.8476	1.7588		4.2477	2.7341	3.7650	2.6599	4.1266
H10	2.2961	3.4015	1.0861	2.2520	3.2710	2.2363	2.6804	3.9727	4.2477		3.1161	2.5633	4.2780	2.6771
H11	2.2451	2.7799	2.2408	1.0880	2.9521	2.7255	3.1197	3.8467	2.7341	3.1161		1.8116	3.7727	3.4251
H12	2.2261	3.5377	2.2375	1.0874	4.0335	3.5059	2.5354	4.3745	3.7650	2.5633	1.8116		5.0504	4.2122
H13	3.4421	2.2867	3.3960	3.9660	1.0859	2.1603	4.3469	2.6965	2.6599	4.2780	3.7727	5.0504		2.6094
H14	3.4349	3.4128	2.2720	3.3505	2.1599	1.0849	4.3482	4.0912	4.1266	2.6771	3.4251	4.2122	2.6094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	104.011	C1	C2	H8	111.843
C1	C2	H9	111.545	C1	C3	C4	59.538
C1	C3	C6	105.293	C1	C3	H10	123.047
C1	C4	C3	60.550	C1	C4	H11	119.469
C1	C4	H12	117.809	C2	C1	C3	107.169
C2	C1	C4	117.238	C2	C1	H7	118.036
C2	C5	C6	111.813	C2	C5	H13	122.320
C3	C1	C4	59.912	C3	C1	H7	121.861
C3	C4	H11	118.617	C3	C4	H12	118.358
C3	C6	C5	111.603	C3	C6	H14	122.419
C4	C1	H7	119.081	C4	C3	C6	115.738
C4	C3	H10	119.765	C5	C2	H8	111.716
C5	C2	H9	111.401	C5	C6	H14	125.921
C6	C3	H10	119.030	C6	C5	H13	125.867
H8	C2	H9	106.446	H11	C4	H12	112.766

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

using model chemistry: MP3=FULL/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=FULL/6-31G*

States and conformations

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