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	hartrees
Energy at 0K	-232.968461
Energy at 298.15K	-232.977617
HF Energy	-231.887510
Nuclear repulsion energy	227.734548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3270	3105	7.82
2	A	3266	3101	16.73
3	A	3245	3080	8.59
4	A	3239	3075	9.68
5	A	3233	3069	0.68
6	A	3179	3018	11.76
7	A	3111	2953	14.44
8	A	3079	2923	33.15
9	A	1653	1570	2.68
10	A	1502	1426	4.32
11	A	1492	1417	2.87
12	A	1408	1337	4.17
13	A	1397	1327	1.23
14	A	1331	1264	1.87
15	A	1317	1251	0.33
16	A	1225	1163	2.76
17	A	1204	1143	1.07
18	A	1147	1089	0.54
19	A	1114	1058	0.48
20	A	1104	1048	0.82
21	A	1083	1028	4.53
22	A	1056	1002	9.37
23	A	1040	987	3.57
24	A	1008	957	1.64
25	A	969	920	2.73
26	A	956	908	4.49
27	A	945	898	5.89
28	A	901	855	3.18
29	A	829	787	8.80
30	A	799	759	11.76
31	A	783	743	0.93
32	A	745	708	39.75
33	A	679	645	1.62
34	A	487	463	5.49
35	A	357	339	0.79
36	A	286	272	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.648	-0.758	-0.406
C2	-0.772	-1.147	-0.034
C3	0.707	0.752	-0.426
C4	1.440	-0.025	0.626
C5	-1.460	0.165	0.203
C6	-0.656	1.199	-0.050
H7	1.163	-1.356	-1.135
H8	-1.258	-1.716	-0.825
H9	-0.794	-1.767	0.861
H10	1.258	1.313	-1.161
H11	1.076	0.014	1.642
H12	2.515	-0.077	0.564
H13	-2.482	0.230	0.535
H14	-0.920	2.238	0.036

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5183	1.5118	1.4932	2.3809	2.3784	1.0745	2.1739	2.1685	2.2869	2.2296	2.2117	3.4141	3.4101
C2	1.5183		2.4382	2.5665	1.5003	2.3484	2.2361	1.0889	1.0894	3.3817	2.7512	3.5084	2.2675	3.3882
C3	1.5118	2.4382		1.4996	2.3313	1.4820	2.2707	3.1799	3.2022	1.0762	2.2263	2.2223	3.3705	2.2505
C4	1.4932	2.5665	1.4996		2.9371	2.5195	2.2250	3.4991	2.8426	2.2397	1.0796	1.0784	3.9311	3.3222
C5	2.3809	1.5003	2.3313	2.9371		1.3341	3.3146	2.1535	2.1469	3.2503	2.9195	3.9993	1.0758	2.1483
C6	2.3784	2.3484	1.4820	2.5195	1.3341		3.3185	3.0758	3.1055	2.2155	2.6953	3.4728	2.1483	1.0753
H7	1.0745	2.2361	2.2707	2.2250	3.3146	3.3185		2.4671	2.8259	2.6701	3.0976	2.5202	4.3113	4.3155
H8	2.1739	1.0889	3.1799	3.4991	2.1535	3.0758	2.4671		1.7493	3.9514	3.8108	4.3420	2.6708	4.0606
H9	2.1685	1.0894	3.2022	2.8426	2.1469	3.1055	2.8259	1.7493		4.2167	2.6974	3.7280	2.6345	4.0905
H10	2.2869	3.3817	1.0762	2.2397	3.2503	2.2155	2.6701	3.9514	4.2167		3.0944	2.5469	4.2462	2.6515
H11	2.2296	2.7512	2.2263	1.0796	2.9195	2.6953	3.0976	3.8108	2.6974	3.0944		1.8008	3.7320	3.3921
H12	2.2117	3.5084	2.2223	1.0784	3.9993	3.4728	2.5202	4.3420	3.7280	2.5469	1.8008		5.0066	4.1757
H13	3.4141	2.2675	3.3705	3.9311	1.0758	2.1483	4.3113	2.6708	2.6345	4.2462	3.7320	5.0066		2.5922
H14	3.4101	3.3882	2.2505	3.3222	2.1483	1.0753	4.3155	4.0606	4.0905	2.6515	3.3921	4.1757	2.5922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	104.130	C1	C2	H8	111.927
C1	C2	H9	111.462	C1	C3	C4	59.450
C1	C3	C6	105.200	C1	C3	H10	123.293
C1	C4	C3	60.680	C1	C4	H11	119.258
C1	C4	H12	117.733	C2	C1	C3	107.157
C2	C1	C4	116.904	C2	C1	H7	118.174
C2	C5	C6	111.763	C2	C5	H13	122.470
C3	C1	C4	59.871	C3	C1	H7	121.883
C3	C4	H11	118.435	C3	C4	H12	118.167
C3	C6	C5	111.650	C3	C6	H14	122.489
C4	C1	H7	119.214	C4	C3	C6	115.339
C4	C3	H10	119.903	C5	C2	H8	111.567
C5	C2	H9	110.996	C5	C6	H14	125.820
C6	C3	H10	119.152	C6	C5	H13	125.767
H8	C2	H9	106.850	H11	C4	H12	113.118

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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