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	hartrees
Energy at 0K	-232.386725
Energy at 298.15K	-232.395318
HF Energy	-231.718464
Nuclear repulsion energy	221.038238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3185	2942	0.00
2	A_g	1887	1743	0.00
3	A_g	1594	1472	0.00
4	A_g	1301	1202	0.00
5	A_g	939	868	0.00
6	A_g	720	665	0.00
7	A_u	3222	2976	0.00
8	A_u	1225	1131	0.00
9	A_u	1063	982	0.00
10	A_u	224	207	0.00
11	B_1g	3174	2931	0.00
12	B_1g	1571	1452	0.00
13	B_1g	1387	1281	0.00
14	B_1g	1224	1131	0.00
15	B_1g	843	779	0.00
16	B_1u	3237	2990	116.39
17	B_1u	1160	1071	2.43
18	B_1u	873	807	0.01
19	B_1u	110	101	14.52
20	B_2g	3237	2990	0.00
21	B_2g	1113	1028	0.00
22	B_2g	804	743	0.00
23	B_2u	3176	2933	92.71
24	B_2u	1574	1454	0.09
25	B_2u	1308	1208	18.19
26	B_2u	978	903	0.94
27	B_2u	425	392	6.34
28	B_3g	3224	2978	0.00
29	B_3g	1242	1147	0.00
30	B_3g	1125	1039	0.00
31	B_3g	399	369	0.00
32	B_3u	3179	2937	141.42
33	B_3u	1593	1472	5.98
34	B_3u	1350	1247	4.18
35	B_3u	1292	1194	0.07
36	B_3u	884	816	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.654	0.000
C2	0.000	-0.654	0.000
C3	1.517	-0.796	0.000
C4	1.517	0.796	0.000
C5	-1.517	0.796	0.000
C6	-1.517	-0.796	0.000
H7	-1.965	-1.246	0.885
H8	-1.965	-1.246	-0.885
H9	-1.965	1.246	0.885
H10	-1.965	1.246	-0.885
H11	1.965	-1.246	0.885
H12	1.965	-1.246	-0.885
H13	1.965	1.246	0.885
H14	1.965	1.246	-0.885

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3073	2.0982	1.5232	1.5232	2.0982	2.8730	2.8730	2.2351	2.2351	2.8730	2.8730	2.2351	2.2351
C2	1.3073		1.5232	2.0982	2.0982	1.5232	2.2351	2.2351	2.8730	2.8730	2.2351	2.2351	2.8730	2.8730
C3	2.0982	1.5232		1.5927	3.4258	3.0331	3.6203	3.6203	4.1324	4.1324	1.0894	1.0894	2.2708	2.2708
C4	1.5232	2.0982	1.5927		3.0331	3.4258	4.1324	4.1324	3.6203	3.6203	2.2708	2.2708	1.0894	1.0894
C5	1.5232	2.0982	3.4258	3.0331		1.5927	2.2708	2.2708	1.0894	1.0894	4.1324	4.1324	3.6203	3.6203
C6	2.0982	1.5232	3.0331	3.4258	1.5927		1.0894	1.0894	2.2708	2.2708	3.6203	3.6203	4.1324	4.1324
H7	2.8730	2.2351	3.6203	4.1324	2.2708	1.0894		1.7701	2.4925	3.0571	3.9299	4.3101	4.6537	4.9789
H8	2.8730	2.2351	3.6203	4.1324	2.2708	1.0894	1.7701		3.0571	2.4925	4.3101	3.9299	4.9789	4.6537
H9	2.2351	2.8730	4.1324	3.6203	1.0894	2.2708	2.4925	3.0571		1.7701	4.6537	4.9789	3.9299	4.3101
H10	2.2351	2.8730	4.1324	3.6203	1.0894	2.2708	3.0571	2.4925	1.7701		4.9789	4.6537	4.3101	3.9299
H11	2.8730	2.2351	1.0894	2.2708	4.1324	3.6203	3.9299	4.3101	4.6537	4.9789		1.7701	2.4925	3.0571
H12	2.8730	2.2351	1.0894	2.2708	4.1324	3.6203	4.3101	3.9299	4.9789	4.6537	1.7701		3.0571	2.4925
H13	2.2351	2.8730	2.2708	1.0894	3.6203	4.1324	4.6537	4.9789	3.9299	4.3101	2.4925	3.0571		1.7701
H14	2.2351	2.8730	2.2708	1.0894	3.6203	4.1324	4.9789	4.6537	4.3101	3.9299	3.0571	2.4925	1.7701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.376	C1	C2	C6	95.376
C1	C4	C3	84.624	C1	C4	H13	116.646
C1	C4	H14	116.646	C1	C5	C6	84.624
C1	C5	H9	116.646	C1	C5	H10	116.646
C2	C1	C4	95.376	C2	C1	C5	95.376
C2	C3	C4	84.624	C2	C3	H11	116.646
C2	C3	H12	116.646	C2	C6	C5	84.624
C2	C6	H7	116.646	C2	C6	H8	116.646
C3	C2	C6	169.249	C3	C4	H13	114.393
C3	C4	H14	114.393	C4	C1	C5	169.249
C4	C3	H11	114.393	C4	C3	H12	114.393
C5	C6	H7	114.393	C5	C6	H8	114.393
C6	C5	H9	114.393	C6	C5	H10	114.393
H7	C6	H8	108.666	H9	C5	H10	108.666
H11	C3	H12	108.666	H13	C4	H14	108.666

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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