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	hartrees
Energy at 0K	-232.595272
Energy at 298.15K	-232.603554
HF Energy	-231.732029
Nuclear repulsion energy	220.428145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3002	82.10
2	A₁	3128	2938	1.71
3	A₁	1716	1612	1.01
4	A₁	1527	1434	0.76
5	A₁	1238	1163	0.00
6	A₁	1107	1039	3.66
7	A₁	909	854	0.00
8	A₁	831	781	0.03
9	A₁	698	656	1.64
10	A₁	101	95	14.80
11	A₂	3183	2990	0.00
12	A₂	3122	2932	0.00
13	A₂	1505	1414	0.00
14	A₂	1296	1218	0.00
15	A₂	1168	1097	0.00
16	A₂	1156	1086	0.00
17	A₂	1005	944	0.00
18	A₂	799	751	0.00
19	A₂	195	183	0.00
20	B₁	3197	3003	4.80
21	B₁	3125	2935	145.65
22	B₁	1527	1434	2.49
23	B₁	1287	1209	1.18
24	B₁	1231	1156	0.20
25	B₁	1059	995	0.21
26	B₁	852	800	0.10
27	B₁	764	717	0.01
28	B₂	3185	2991	0.89
29	B₂	3124	2934	83.67
30	B₂	1509	1417	0.24
31	B₂	1244	1169	12.73
32	B₂	1176	1104	1.70
33	B₂	1052	988	1.37
34	B₂	903	848	0.01
35	B₂	394	370	10.72
36	B₂	319	299	0.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.666	-0.141
C2	0.000	-0.666	-0.141
C3	-1.512	-0.797	0.035
C4	-1.512	0.797	0.035
C5	1.512	0.797	0.035
C6	1.512	-0.797	0.035
H7	2.068	-1.271	-0.774
H8	1.839	-1.222	0.986
H9	2.068	1.271	-0.774
H10	1.839	1.222	0.986
H11	-2.068	-1.271	-0.774
H12	-1.839	-1.222	0.986
H13	-2.068	1.271	-0.774
H14	-1.839	1.222	0.986

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3317	2.1111	1.5282	1.5282	2.1111	2.9031	2.8663	2.2458	2.2271	2.9031	2.8663	2.2458	2.2271
C2	1.3317		1.5282	2.1111	2.1111	1.5282	2.2458	2.2271	2.9031	2.8663	2.2458	2.2271	2.9031	2.8663
C3	2.1111	1.5282		1.5930	3.4185	3.0246	3.7013	3.5090	4.2129	4.0259	1.0907	1.0911	2.2888	2.2551
C4	1.5282	2.1111	1.5930		3.0246	3.4185	4.2129	4.0259	3.7013	3.5090	2.2888	2.2551	1.0907	1.0911
C5	1.5282	2.1111	3.4185	3.0246		1.5930	2.2888	2.2551	1.0907	1.0911	4.2129	4.0259	3.7013	3.5090
C6	2.1111	1.5282	3.0246	3.4185	1.5930		1.0907	1.0911	2.2888	2.2551	3.7013	3.5090	4.2129	4.0259
H7	2.9031	2.2458	3.7013	4.2129	2.2888	1.0907		1.7755	2.5416	3.0604	4.1360	4.2850	4.8545	4.9574
H8	2.8663	2.2271	3.5090	4.0259	2.2551	1.0911	1.7755		3.0604	2.4448	4.2850	3.6773	4.9574	4.4158
H9	2.2458	2.9031	4.2129	3.7013	1.0907	2.2888	2.5416	3.0604		1.7755	4.8545	4.9574	4.1360	4.2850
H10	2.2271	2.8663	4.0259	3.5090	1.0911	2.2551	3.0604	2.4448	1.7755		4.9574	4.4158	4.2850	3.6773
H11	2.9031	2.2458	1.0907	2.2888	4.2129	3.7013	4.1360	4.2850	4.8545	4.9574		1.7755	2.5416	3.0604
H12	2.8663	2.2271	1.0911	2.2551	4.0259	3.5090	4.2850	3.6773	4.9574	4.4158	1.7755		3.0604	2.4448
H13	2.2458	2.9031	2.2888	1.0907	3.7013	4.2129	4.8545	4.9574	4.1360	4.2850	2.5416	3.0604		1.7755
H14	2.2271	2.8663	2.2551	1.0911	3.5090	4.0259	4.9574	4.4158	4.2850	3.6773	3.0604	2.4448	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.906	C1	C2	C6	94.906
C1	C4	C3	85.094	C1	C4	H13	117.102
C1	C4	H14	115.465	C1	C5	C6	85.094
C1	C5	H9	117.102	C1	C5	H10	115.465
C2	C1	C4	94.906	C2	C1	C5	94.906
C2	C3	C4	85.094	C2	C3	H11	117.102
C2	C3	H12	115.465	C2	C6	C5	85.094
C2	C6	H7	117.102	C2	C6	H8	115.465
C3	C2	C6	163.470	C3	C4	H13	115.777
C3	C4	H14	112.974	C4	C1	C5	163.470
C4	C3	H11	115.777	C4	C3	H12	112.974
C5	C6	H7	115.777	C5	C6	H8	112.974
C6	C5	H9	115.777	C6	C5	H10	112.974
H7	C6	H8	108.931	H9	C5	H10	108.931
H11	C3	H12	108.931	H13	C4	H14	108.931

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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