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	hartrees
Energy at 0K	-232.607758
Energy at 298.15K	-232.616108
HF Energy	-231.730229
Nuclear repulsion energy	219.731236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3122	2939	0.00
2	A_g	1797	1692	0.00
3	A_g	1548	1457	0.00
4	A_g	1254	1180	0.00
5	A_g	900	847	0.00
6	A_g	688	648	0.00
7	A_u	3164	2978	0.00
8	A_u	1184	1115	0.00
9	A_u	1025	965	0.00
10	A_u	211	199	0.00
11	B_1g	3112	2930	0.00
12	B_1g	1528	1438	0.00
13	B_1g	1322	1244	0.00
14	B_1g	1175	1106	0.00
15	B_1g	813	766	0.00
16	B_1u	3178	2992	119.58
17	B_1u	1116	1051	2.31
18	B_1u	843	794	0.11
19	B_1u	83	78	12.34
20	B_2g	3178	2992	0.00
21	B_2g	1076	1013	0.00
22	B_2g	777	731	0.00
23	B_2u	3114	2932	92.77
24	B_2u	1530	1440	0.79
25	B_2u	1259	1185	12.22
26	B_2u	935	880	0.51
27	B_2u	401	377	5.42
28	B_3g	3165	2979	0.00
29	B_3g	1200	1129	0.00
30	B_3g	1069	1007	0.00
31	B_3g	356	336	0.00
32	B_3u	3117	2935	143.28
33	B_3u	1546	1456	8.78
34	B_3u	1295	1219	3.05
35	B_3u	1245	1172	0.22
36	B_3u	842	793	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.661	0.000
C2	0.000	-0.661	0.000
C3	1.526	-0.801	0.000
C4	1.526	0.801	0.000
C5	-1.526	0.801	0.000
C6	-1.526	-0.801	0.000
H7	-1.976	-1.250	0.888
H8	-1.976	-1.250	-0.888
H9	-1.976	1.250	0.888
H10	-1.976	1.250	-0.888
H11	1.976	-1.250	0.888
H12	1.976	-1.250	-0.888
H13	1.976	1.250	0.888
H14	1.976	1.250	-0.888

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3214	2.1134	1.5329	1.5329	2.1134	2.8888	2.8888	2.2452	2.2452	2.8888	2.8888	2.2452	2.2452
C2	1.3214		1.5329	2.1134	2.1134	1.5329	2.2452	2.2452	2.8888	2.8888	2.2452	2.2452	2.8888	2.8888
C3	2.1134	1.5329		1.6018	3.4476	3.0529	3.6411	3.6411	4.1549	4.1549	1.0919	1.0919	2.2799	2.2799
C4	1.5329	2.1134	1.6018		3.0529	3.4476	4.1549	4.1549	3.6411	3.6411	2.2799	2.2799	1.0919	1.0919
C5	1.5329	2.1134	3.4476	3.0529		1.6018	2.2799	2.2799	1.0919	1.0919	4.1549	4.1549	3.6411	3.6411
C6	2.1134	1.5329	3.0529	3.4476	1.6018		1.0919	1.0919	2.2799	2.2799	3.6411	3.6411	4.1549	4.1549
H7	2.8888	2.2452	3.6411	4.1549	2.2799	1.0919		1.7755	2.5007	3.0669	3.9522	4.3327	4.6769	5.0026
H8	2.8888	2.2452	3.6411	4.1549	2.2799	1.0919	1.7755		3.0669	2.5007	4.3327	3.9522	5.0026	4.6769
H9	2.2452	2.8888	4.1549	3.6411	1.0919	2.2799	2.5007	3.0669		1.7755	4.6769	5.0026	3.9522	4.3327
H10	2.2452	2.8888	4.1549	3.6411	1.0919	2.2799	3.0669	2.5007	1.7755		5.0026	4.6769	4.3327	3.9522
H11	2.8888	2.2452	1.0919	2.2799	4.1549	3.6411	3.9522	4.3327	4.6769	5.0026		1.7755	2.5007	3.0669
H12	2.8888	2.2452	1.0919	2.2799	4.1549	3.6411	4.3327	3.9522	5.0026	4.6769	1.7755		3.0669	2.5007
H13	2.2452	2.8888	2.2799	1.0919	3.6411	4.1549	4.6769	5.0026	3.9522	4.3327	2.5007	3.0669		1.7755
H14	2.2452	2.8888	2.2799	1.0919	3.6411	4.1549	5.0026	4.6769	4.3327	3.9522	3.0669	2.5007	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.248	C1	C2	C6	95.248
C1	C4	C3	84.752	C1	C4	H13	116.597
C1	C4	H14	116.597	C1	C5	C6	84.752
C1	C5	H9	116.597	C1	C5	H10	116.597
C2	C1	C4	95.248	C2	C1	C5	95.248
C2	C3	C4	84.752	C2	C3	H11	116.597
C2	C3	H12	116.597	C2	C6	C5	84.752
C2	C6	H7	116.597	C2	C6	H8	116.597
C3	C2	C6	169.504	C3	C4	H13	114.306
C3	C4	H14	114.306	C4	C1	C5	169.504
C4	C3	H11	114.306	C4	C3	H12	114.306
C5	C6	H7	114.306	C5	C6	H8	114.306
C6	C5	H9	114.306	C6	C5	H10	114.306
H7	C6	H8	108.785	H9	C5	H10	108.785
H11	C3	H12	108.785	H13	C4	H14	108.785

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)