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	hartrees
Energy at 0K	-232.238433
Energy at 298.15K	-232.247477
HF Energy	-231.725497
Nuclear repulsion energy	221.071131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3123	21.32
2	A	3223	3105	27.01
3	A	3206	3088	32.89
4	A	3197	3079	11.40
5	A	3183	3066	2.78
6	A	3131	3015	20.30
7	A	3081	2967	30.90
8	A	3029	2917	46.41
9	A	1588	1529	3.00
10	A	1523	1467	4.55
11	A	1513	1457	3.72
12	A	1385	1334	3.11
13	A	1374	1324	3.01
14	A	1329	1280	0.74
15	A	1317	1268	2.70
16	A	1215	1170	5.35
17	A	1194	1150	1.18
18	A	1157	1115	1.91
19	A	1139	1097	1.23
20	A	1133	1091	15.53
21	A	1117	1076	1.14
22	A	1080	1040	5.31
23	A	1028	990	1.72
24	A	993	956	0.36
25	A	939	905	10.76
26	A	932	897	0.95
27	A	910	877	3.52
28	A	901	867	1.34
29	A	820	789	13.11
30	A	755	727	21.40
31	A	753	725	3.91
32	A	724	697	55.64
33	A	685	660	1.34
34	A	493	475	8.28
35	A	353	340	0.82
36	A	282	271	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.656	-0.787	-0.409
C2	-0.801	-1.189	-0.031
C3	0.722	0.778	-0.445
C4	1.497	-0.026	0.647
C5	-1.503	0.175	0.209
C6	-0.669	1.240	-0.048
H7	1.188	-1.375	-1.163
H8	-1.280	-1.748	-0.858
H9	-0.827	-1.830	0.872
H10	1.286	1.312	-1.215
H11	1.120	0.032	1.674
H12	2.586	-0.087	0.553
H13	-2.535	0.254	0.563
H14	-0.949	2.293	0.045

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5576	1.5667	1.5499	2.4422	2.4481	1.0942	2.2078	2.2193	2.3353	2.2862	2.2678	3.4940	3.5019
C2	1.5576		2.5217	2.6635	1.5521	2.4320	2.2961	1.1076	1.1078	3.4660	2.8445	3.6097	2.3324	3.4852
C3	1.5667	2.5217		1.5619	2.3958	1.5190	2.3164	3.2500	3.3067	1.0936	2.2822	2.2848	3.4497	2.3078
C4	1.5499	2.6635	1.5619		3.0381	2.6033	2.2782	3.5982	2.9506	2.3022	1.0960	1.0950	4.0426	3.4234
C5	2.4422	1.5521	2.3958	3.0381		1.3760	3.3943	2.2107	2.2171	3.3312	3.0081	4.1117	1.0945	2.1950
C6	2.4481	2.4320	1.5190	2.6033	1.3760		3.3954	3.1559	3.2081	2.2786	2.7618	3.5666	2.1968	1.0932
H7	1.0942	2.2961	2.3164	2.2782	3.3943	3.3954		2.5150	2.8994	2.6893	3.1675	2.5608	4.4150	4.4128
H8	2.2078	1.1076	3.2500	3.5982	2.2107	3.1559	2.5150		1.7903	4.0104	3.9175	4.4389	2.7574	4.1540
H9	2.2193	1.1078	3.3067	2.9506	2.2171	3.2081	2.8994	1.7903		4.3234	2.8109	3.8456	2.7119	4.2064
H10	2.3353	3.4660	1.0936	2.3022	3.3312	2.2786	2.6893	4.0104	4.3234		3.1645	2.6024	4.3456	2.7464
H11	2.2862	2.8445	2.2822	1.0960	3.0081	2.7618	3.1675	3.9175	2.8109	3.1645		1.8496	3.8269	3.4711
H12	2.2678	3.6097	2.2848	1.0950	4.1117	3.5666	2.5608	4.4389	3.8456	2.6024	1.8496		5.1327	4.2916
H13	3.4940	2.3324	3.4497	4.0426	1.0945	2.1968	4.4150	2.7574	2.7119	4.3456	3.8269	5.1327		2.6348
H14	3.5019	3.4852	2.3078	3.4234	2.1950	1.0932	4.4128	4.1540	4.2064	2.7464	3.4711	4.2916	2.6348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.504	C1	C2	H8	110.728
C1	C2	H9	111.629	C1	C3	C4	59.394
C1	C3	C6	104.993	C1	C3	H10	121.755
C1	C4	C3	60.458	C1	C4	H11	118.541
C1	C4	H12	117.015	C2	C1	C3	107.633
C2	C1	C4	117.987	C2	C1	H7	118.921
C2	C5	C6	112.174	C2	C5	H13	122.656
C3	C1	C4	60.148	C3	C1	H7	119.990
C3	C4	H11	117.259	C3	C4	H12	117.549
C3	C6	C5	111.601	C3	C6	H14	123.296
C4	C1	H7	117.967	C4	C3	C6	115.336
C4	C3	H10	119.164	C5	C2	H8	111.339
C5	C2	H9	111.846	C5	C6	H14	125.083
C6	C3	H10	120.551	C6	C5	H13	125.155
H8	C2	H9	107.820	H11	C4	H12	115.168

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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