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	hartrees
Energy at 0K	-232.585093
Energy at 298.15K	-232.593325
HF Energy	-231.730169
Nuclear repulsion energy	220.489758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3138	2932	0.00
2	A_g	1754	1639	0.00
3	A_g	1542	1441	0.00
4	A_g	1245	1164	0.00
5	A_g	909	849	0.00
6	A_g	697	652	0.00
7	A_u	3193	2984	0.00
8	A_u	1178	1100	0.00
9	A_u	1022	955	0.00
10	A_u	202	189	0.00
11	B_1g	3132	2926	0.00
12	B_1g	1523	1423	0.00
13	B_1g	1316	1229	0.00
14	B_1g	1173	1096	0.00
15	B_1g	807	754	0.00
16	B_1u	3206	2996	94.58
17	B_1u	1114	1041	1.70
18	B_1u	846	790	0.01
19	B_1u	45	42	13.10
20	B_2g	3207	2996	0.00
21	B_2g	1077	1006	0.00
22	B_2g	773	722	0.00
23	B_2u	3134	2928	75.67
24	B_2u	1526	1426	0.13
25	B_2u	1252	1170	12.75
26	B_2u	921	861	0.16
27	B_2u	398	372	6.12
28	B_3g	3195	2985	0.00
29	B_3g	1196	1118	0.00
30	B_3g	1054	985	0.00
31	B_3g	331	309	0.00
32	B_3u	3135	2929	129.91
33	B_3u	1543	1442	6.81
34	B_3u	1306	1221	1.26
35	B_3u	1236	1155	0.09
36	B_3u	851	795	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.663	0.000
C2	0.000	-0.663	0.000
C3	1.519	-0.798	0.000
C4	1.519	0.798	0.000
C5	-1.519	0.798	0.000
C6	-1.519	-0.798	0.000
H7	-1.969	-1.245	0.886
H8	-1.969	-1.245	-0.886
H9	-1.969	1.245	0.886
H10	-1.969	1.245	-0.886
H11	1.969	-1.245	0.886
H12	1.969	-1.245	-0.886
H13	1.969	1.245	0.886
H14	1.969	1.245	-0.886

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3254	2.1068	1.5247	1.5247	2.1068	2.8815	2.8815	2.2365	2.2365	2.8815	2.8815	2.2365	2.2365
C2	1.3254		1.5247	2.1068	2.1068	1.5247	2.2365	2.2365	2.8815	2.8815	2.2365	2.2365	2.8815	2.8815
C3	2.1068	1.5247		1.5951	3.4308	3.0375	3.6263	3.6263	4.1379	4.1379	1.0904	1.0904	2.2719	2.2719
C4	1.5247	2.1068	1.5951		3.0375	3.4308	4.1379	4.1379	3.6263	3.6263	2.2719	2.2719	1.0904	1.0904
C5	1.5247	2.1068	3.4308	3.0375		1.5951	2.2719	2.2719	1.0904	1.0904	4.1379	4.1379	3.6263	3.6263
C6	2.1068	1.5247	3.0375	3.4308	1.5951		1.0904	1.0904	2.2719	2.2719	3.6263	3.6263	4.1379	4.1379
H7	2.8815	2.2365	3.6263	4.1379	2.2719	1.0904		1.7728	2.4906	3.0571	3.9378	4.3185	4.6594	4.9852
H8	2.8815	2.2365	3.6263	4.1379	2.2719	1.0904	1.7728		3.0571	2.4906	4.3185	3.9378	4.9852	4.6594
H9	2.2365	2.8815	4.1379	3.6263	1.0904	2.2719	2.4906	3.0571		1.7728	4.6594	4.9852	3.9378	4.3185
H10	2.2365	2.8815	4.1379	3.6263	1.0904	2.2719	3.0571	2.4906	1.7728		4.9852	4.6594	4.3185	3.9378
H11	2.8815	2.2365	1.0904	2.2719	4.1379	3.6263	3.9378	4.3185	4.6594	4.9852		1.7728	2.4906	3.0571
H12	2.8815	2.2365	1.0904	2.2719	4.1379	3.6263	4.3185	3.9378	4.9852	4.6594	1.7728		3.0571	2.4906
H13	2.2365	2.8815	2.2719	1.0904	3.6263	4.1379	4.6594	4.9852	3.9378	4.3185	2.4906	3.0571		1.7728
H14	2.2365	2.8815	2.2719	1.0904	3.6263	4.1379	4.9852	4.6594	4.3185	3.9378	3.0571	2.4906	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.073	C1	C2	C6	95.073
C1	C4	C3	84.927	C1	C4	H13	116.588
C1	C4	H14	116.588	C1	C5	C6	84.927
C1	C5	H9	116.588	C1	C5	H10	116.588
C2	C1	C4	95.073	C2	C1	C5	95.073
C2	C3	C4	84.927	C2	C3	H11	116.588
C2	C3	H12	116.588	C2	C6	C5	84.927
C2	C6	H7	116.588	C2	C6	H8	116.588
C3	C2	C6	169.854	C3	C4	H13	114.246
C3	C4	H14	114.246	C4	C1	C5	169.854
C4	C3	H11	114.246	C4	C3	H12	114.246
C5	C6	H7	114.246	C5	C6	H8	114.246
C6	C5	H9	114.246	C6	C5	H10	114.246
H7	C6	H8	108.771	H9	C5	H10	108.771
H11	C3	H12	108.771	H13	C4	H14	108.771

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

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

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/6-31G**

States and conformations

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