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	hartrees
Energy at 0K	-232.637623
Energy at 298.15K
HF Energy	-231.733589
Nuclear repulsion energy	220.001816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3146	2931	0.00
2	A_g	1817	1692	0.00
3	A_g	1546	1440	0.00
4	A_g	1257	1171	0.00
5	A_g	903	841	0.00
6	A_g	691	644	0.00
7	A_u	3191	2973	0.00
8	A_u	1171	1091	0.00
9	A_u	1022	952	0.00
10	A_u	211	197	0.00
11	B_1g	3139	2924	0.00
12	B_1g	1525	1420	0.00
13	B_1g	1323	1232	0.00
14	B_1g	1173	1093	0.00
15	B_1g	818	762	0.00
16	B_1u	3204	2985	105.65
17	B_1u	1110	1034	4.70
18	B_1u	841	783	0.15
19	B_1u	89i	83i	18.03
20	B_2g	3205	2986	0.00
21	B_2g	1068	995	0.00
22	B_2g	777	724	0.00
23	B_2u	3140	2925	93.58
24	B_2u	1528	1423	0.00
25	B_2u	1260	1174	13.92
26	B_2u	941	876	0.48
27	B_2u	399	372	7.57
28	B_3g	3192	2974	0.00
29	B_3g	1185	1104	0.00
30	B_3g	1043	972	0.00
31	B_3g	278	259	0.00
32	B_3u	3143	2928	151.15
33	B_3u	1545	1440	4.30
34	B_3u	1299	1210	1.90
35	B_3u	1247	1162	0.11
36	B_3u	847	789	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.660	0.000
C2	0.000	-0.660	0.000
C3	1.525	-0.802	0.000
C4	1.525	0.802	0.000
C5	-1.525	0.802	0.000
C6	-1.525	-0.802	0.000
H7	-1.972	-1.250	0.886
H8	-1.972	-1.250	-0.886
H9	-1.972	1.250	0.886
H10	-1.972	1.250	-0.886
H11	1.972	-1.250	0.886
H12	1.972	-1.250	-0.886
H13	1.972	1.250	0.886
H14	1.972	1.250	-0.886

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3191	2.1120	1.5315	1.5315	2.1120	2.8847	2.8847	2.2412	2.2412	2.8847	2.8847	2.2412	2.2412
C2	1.3191		1.5315	2.1120	2.1120	1.5315	2.2412	2.2412	2.8847	2.8847	2.2412	2.2412	2.8847	2.8847
C3	2.1120	1.5315		1.6034	3.4456	3.0498	3.6352	3.6352	4.1502	4.1502	1.0893	1.0893	2.2794	2.2794
C4	1.5315	2.1120	1.6034		3.0498	3.4456	4.1502	4.1502	3.6352	3.6352	2.2794	2.2794	1.0893	1.0893
C5	1.5315	2.1120	3.4456	3.0498		1.6034	2.2794	2.2794	1.0893	1.0893	4.1502	4.1502	3.6352	3.6352
C6	2.1120	1.5315	3.0498	3.4456	1.6034		1.0893	1.0893	2.2794	2.2794	3.6352	3.6352	4.1502	4.1502
H7	2.8847	2.2412	3.6352	4.1502	2.2794	1.0893		1.7727	2.5004	3.0650	3.9440	4.3240	4.6698	4.9949
H8	2.8847	2.2412	3.6352	4.1502	2.2794	1.0893	1.7727		3.0650	2.5004	4.3240	3.9440	4.9949	4.6698
H9	2.2412	2.8847	4.1502	3.6352	1.0893	2.2794	2.5004	3.0650		1.7727	4.6698	4.9949	3.9440	4.3240
H10	2.2412	2.8847	4.1502	3.6352	1.0893	2.2794	3.0650	2.5004	1.7727		4.9949	4.6698	4.3240	3.9440
H11	2.8847	2.2412	1.0893	2.2794	4.1502	3.6352	3.9440	4.3240	4.6698	4.9949		1.7727	2.5004	3.0650
H12	2.8847	2.2412	1.0893	2.2794	4.1502	3.6352	4.3240	3.9440	4.9949	4.6698	1.7727		3.0650	2.5004
H13	2.2412	2.8847	2.2794	1.0893	3.6352	4.1502	4.6698	4.9949	3.9440	4.3240	2.5004	3.0650		1.7727
H14	2.2412	2.8847	2.2794	1.0893	3.6352	4.1502	4.9949	4.6698	4.3240	3.9440	3.0650	2.5004	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.326	C1	C2	C6	95.326
C1	C4	C3	84.674	C1	C4	H13	116.543
C1	C4	H14	116.543	C1	C5	C6	84.674
C1	C5	H9	116.543	C1	C5	H10	116.543
C2	C1	C4	95.326	C2	C1	C5	95.326
C2	C3	C4	84.674	C2	C3	H11	116.543
C2	C3	H12	116.543	C2	C6	C5	84.674
C2	C6	H7	116.543	C2	C6	H8	116.543
C3	C2	C6	169.349	C3	C4	H13	114.314
C3	C4	H14	114.314	C4	C1	C5	169.349
C4	C3	H11	114.314	C4	C3	H12	114.314
C5	C6	H7	114.314	C5	C6	H8	114.314
C6	C5	H9	114.314	C6	C5	H10	114.314
H7	C6	H8	108.908	H9	C5	H10	108.908
H11	C3	H12	108.908	H13	C4	H14	108.908

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

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

States and conformations

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