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	hartrees
Energy at 0K	-232.543321
Energy at 298.15K	-232.551655
HF Energy	-231.716846
Nuclear repulsion energy	219.424416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3080	2933	0.00
2	A_g	1796	1710	0.00
3	A_g	1541	1467	0.00
4	A_g	1245	1186	0.00
5	A_g	901	858	0.00
6	A_g	688	655	0.00
7	A_u	3117	2969	0.00
8	A_u	1179	1123	0.00
9	A_u	1023	974	0.00
10	A_u	214	204	0.00
11	B_1g	3071	2924	0.00
12	B_1g	1521	1448	0.00
13	B_1g	1316	1253	0.00
14	B_1g	1172	1116	0.00
15	B_1g	814	775	0.00
16	B_1u	3132	2982	112.58
17	B_1u	1112	1059	1.74
18	B_1u	845	805	0.00
19	B_1u	82	78	13.30
20	B_2g	3132	2983	0.00
21	B_2g	1070	1019	0.00
22	B_2g	779	742	0.00
23	B_2u	3072	2926	86.79
24	B_2u	1523	1450	0.06
25	B_2u	1251	1192	16.16
26	B_2u	937	892	0.72
27	B_2u	401	382	5.87
28	B_3g	3119	2970	0.00
29	B_3g	1193	1136	0.00
30	B_3g	1072	1021	0.00
31	B_3g	363	346	0.00
32	B_3u	3075	2929	133.39
33	B_3u	1540	1466	5.11
34	B_3u	1294	1233	2.96
35	B_3u	1237	1178	0.00
36	B_3u	843	803	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.661	0.000
C2	0.000	-0.661	0.000
C3	1.527	-0.802	0.000
C4	1.527	0.802	0.000
C5	-1.527	0.802	0.000
C6	-1.527	-0.802	0.000
H7	-1.980	-1.254	0.892
H8	-1.980	-1.254	-0.892
H9	-1.980	1.254	0.892
H10	-1.980	1.254	-0.892
H11	1.980	-1.254	0.892
H12	1.980	-1.254	-0.892
H13	1.980	1.254	0.892
H14	1.980	1.254	-0.892

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3216	2.1142	1.5334	1.5334	2.1142	2.8951	2.8951	2.2510	2.2510	2.8951	2.8951	2.2510	2.2510
C2	1.3216		1.5334	2.1142	2.1142	1.5334	2.2510	2.2510	2.8951	2.8951	2.2510	2.2510	2.8951	2.8951
C3	2.1142	1.5334		1.6031	3.4491	3.0539	3.6465	3.6465	4.1615	4.1615	1.0980	1.0980	2.2862	2.2862
C4	1.5334	2.1142	1.6031		3.0539	3.4491	4.1615	4.1615	3.6465	3.6465	2.2862	2.2862	1.0980	1.0980
C5	1.5334	2.1142	3.4491	3.0539		1.6031	2.2862	2.2862	1.0980	1.0980	4.1615	4.1615	3.6465	3.6465
C6	2.1142	1.5334	3.0539	3.4491	1.6031		1.0980	1.0980	2.2862	2.2862	3.6465	3.6465	4.1615	4.1615
H7	2.8951	2.2510	3.6465	4.1615	2.2862	1.0980		1.7843	2.5082	3.0781	3.9593	4.3428	4.6869	5.0151
H8	2.8951	2.2510	3.6465	4.1615	2.2862	1.0980	1.7843		3.0781	2.5082	4.3428	3.9593	5.0151	4.6869
H9	2.2510	2.8951	4.1615	3.6465	1.0980	2.2862	2.5082	3.0781		1.7843	4.6869	5.0151	3.9593	4.3428
H10	2.2510	2.8951	4.1615	3.6465	1.0980	2.2862	3.0781	2.5082	1.7843		5.0151	4.6869	4.3428	3.9593
H11	2.8951	2.2510	1.0980	2.2862	4.1615	3.6465	3.9593	4.3428	4.6869	5.0151		1.7843	2.5082	3.0781
H12	2.8951	2.2510	1.0980	2.2862	4.1615	3.6465	4.3428	3.9593	5.0151	4.6869	1.7843		3.0781	2.5082
H13	2.2510	2.8951	2.2862	1.0980	3.6465	4.1615	4.6869	5.0151	3.9593	4.3428	2.5082	3.0781		1.7843
H14	2.2510	2.8951	2.2862	1.0980	3.6465	4.1615	5.0151	4.6869	4.3428	3.9593	3.0781	2.5082	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.266	C1	C2	C6	95.266
C1	C4	C3	84.734	C1	C4	H13	116.640
C1	C4	H14	116.640	C1	C5	C6	84.734
C1	C5	H9	116.640	C1	C5	H10	116.640
C2	C1	C4	95.266	C2	C1	C5	95.266
C2	C3	C4	84.734	C2	C3	H11	116.640
C2	C3	H12	116.640	C2	C6	C5	84.734
C2	C6	H7	116.640	C2	C6	H8	116.640
C3	C2	C6	169.467	C3	C4	H13	114.341
C3	C4	H14	114.341	C4	C1	C5	169.467
C4	C3	H11	114.341	C4	C3	H12	114.341
C5	C6	H7	114.341	C5	C6	H8	114.341
C6	C5	H9	114.341	C6	C5	H10	114.341
H7	C6	H8	108.679	H9	C5	H10	108.679
H11	C3	H12	108.679	H13	C4	H14	108.679

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

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

States and conformations

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