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	hartrees
Energy at 0K	-232.684962
Energy at 298.15K	-232.693309
HF Energy	-231.744329
Nuclear repulsion energy	220.077328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3006	0.00
2	A	3182	3006	59.64
3	A	3171	2995	0.00
4	A	3170	2994	0.00
5	A	3114	2941	0.00
6	A	3112	2939	107.81
7	A	3111	2938	58.69
8	A	3109	2937	0.01
9	A	1713	1618	0.00
10	A	1506	1422	3.95
11	A	1504	1420	0.00
12	A	1489	1406	0.05
13	A	1486	1404	0.00
14	A	1296	1224	0.86
15	A	1296	1224	0.02
16	A	1232	1164	11.85
17	A	1215	1148	0.00
18	A	1208	1141	0.12
19	A	1182	1117	0.00
20	A	1165	1100	0.00
21	A	1160	1096	0.00
22	A	1098	1037	1.51
23	A	1063	1004	0.00
24	A	1044	986	0.00
25	A	1005	949	0.00
26	A	917	866	0.21
27	A	901	851	0.00
28	A	843	796	0.00
29	A	826	780	0.04
30	A	804	760	0.00
31	A	751	710	0.00
32	A	690	652	0.00
33	A	411	388	6.11
34	A	369	348	0.00
35	A	206	194	0.00
36	A	95	90	11.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.521	0.800	0.000
H2	-1.971	1.248	0.889
H3	-1.972	1.248	-0.889
C4	-1.521	-0.800	0.000
H5	-1.971	-1.248	-0.889
H6	-1.971	-1.248	0.889
C7	1.521	-0.800	0.000
H8	1.971	-1.248	0.889
H9	1.971	-1.248	-0.889
C10	-0.000	-0.664	-0.000
C11	0.000	0.664	-0.000
C12	1.521	0.800	0.000
H13	1.972	1.248	-0.888
H14	1.971	1.248	0.890

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	C12	H13	H14
C1		1.0926	1.0926	1.5999	2.2775	2.2775	3.4371	4.1447	4.1450	2.1108	1.5271	3.0420	3.6317	3.6309
H2	1.0926		1.7781	2.2774	3.0645	2.4957	4.1445	4.6654	4.9932	2.8860	2.2399	3.6309	4.3248	3.9415
H3	1.0926	1.7781		2.2776	2.4960	3.0645	4.1452	4.9935	4.6666	2.8863	2.2401	3.6317	3.9433	4.3248
C4	1.5999	2.2774	2.2776		1.0926	1.0926	3.0420	3.6311	3.6315	1.5271	2.1108	3.4371	4.1453	4.1444
H5	2.2775	3.0645	2.4960	1.0926		1.7781	3.6315	4.3248	3.9429	2.2400	2.8861	4.1451	4.6668	4.9932
H6	2.2775	2.4957	3.0645	1.0926	1.7781		3.6311	3.9419	4.3249	2.2400	2.8861	4.1446	4.9935	4.6652
C7	3.4371	4.1445	4.1452	3.0420	3.6315	3.6311		1.0926	1.0926	1.5271	2.1108	1.6000	2.2776	2.2775
H8	4.1447	4.6654	4.9935	3.6311	4.3248	3.9419	1.0926		1.7781	2.2400	2.8862	2.2775	3.0645	2.4957
H9	4.1450	4.9932	4.6666	3.6315	3.9429	4.3249	1.0926	1.7781		2.2400	2.8861	2.2776	2.4961	3.0645
C10	2.1108	2.8860	2.8863	1.5271	2.2400	2.2400	1.5271	2.2400	2.2400		1.3271	2.1108	2.8863	2.8860
C11	1.5271	2.2399	2.2401	2.1108	2.8861	2.8861	2.1108	2.8862	2.8861	1.3271		1.5271	2.2401	2.2399
C12	3.0420	3.6309	3.6317	3.4371	4.1451	4.1446	1.6000	2.2775	2.2776	2.1108	1.5271		1.0926	1.0926
H13	3.6317	4.3248	3.9433	4.1453	4.6668	4.9935	2.2776	3.0645	2.4961	2.8863	2.2401	1.0926		1.7781
H14	3.6309	3.9415	4.3248	4.1444	4.9932	4.6652	2.2775	2.4957	3.0645	2.8860	2.2399	1.0926	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	35.541	C1	C2	C6	65.801
C1	C4	C3	25.945	C1	C4	H13	60.389
C1	C4	H14	60.390	C1	C5	C6	67.021
C1	C5	H9	78.592	C1	C5	H10	55.703
C2	C1	C4	114.199	C2	C1	C5	127.217
C2	C3	C4	67.018	C2	C3	H11	66.611
C2	C3	H12	75.804	C2	C6	C5	90.005
C2	C6	H7	82.912	C2	C6	H8	89.998
C3	C2	C6	90.006	C3	C4	H13	68.823
C3	C4	H14	78.823	C4	C1	C5	25.948
C4	C3	H11	55.701	C4	C3	H12	66.626
C5	C6	H7	75.841	C5	C6	H8	90.015
C6	C5	H9	89.985	C6	C5	H10	66.616
H7	C6	H8	15.914	H9	C5	H10	28.344
H11	C3	H12	12.657	H13	C4	H14	24.772

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: MP2/6-31G(2df,p)

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[2.2.0]hex-1(4)-ene)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)