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	hartrees
Energy at 0K	-231.010884
Energy at 298.15K	-231.019119
HF Energy	-230.409990
Nuclear repulsion energy	214.902100

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3071	2951	0.00
2	A_g	1709	1643	0.00
3	A_g	1543	1483	0.00
4	A_g	1211	1164	0.00
5	A_g	808	776	0.00
6	A_g	597	574	0.00
7	A_u	3115	2994	0.00
8	A_u	1159	1114	0.00
9	A_u	994	955	0.00
10	A_u	211	203	0.00
11	B_1g	3060	2941	0.00
12	B_1g	1529	1469	0.00
13	B_1g	1239	1191	0.00
14	B_1g	1076	1034	0.00
15	B_1g	805	774	0.00
16	B_1u	3132	3010	74.78
17	B_1u	1116	1072	0.64
18	B_1u	820	788	0.43
19	B_1u	151	146	16.32
20	B_2g	3132	3010	0.00
21	B_2g	1073	1031	0.00
22	B_2g	758	729	0.00
23	B_2u	3061	2942	56.45
24	B_2u	1530	1471	0.00
25	B_2u	1233	1185	18.78
26	B_2u	928	891	0.00
27	B_2u	345	331	7.04
28	B_3g	3117	2995	0.00
29	B_3g	1184	1138	0.00
30	B_3g	1039	998	0.00
31	B_3g	371	357	0.00
32	B_3u	3068	2948	82.46
33	B_3u	1542	1482	2.34
34	B_3u	1208	1161	1.77
35	B_3u	1164	1119	0.72
36	B_3u	724	696	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	0.000
C2	0.000	-0.668	0.000
C3	1.568	-0.829	0.000
C4	1.568	0.829	0.000
C5	-1.568	0.829	0.000
C6	-1.568	-0.829	0.000
H7	-2.006	-1.268	0.904
H8	-2.006	-1.268	-0.904
H9	-2.006	1.268	0.904
H10	-2.006	1.268	-0.904
H11	2.006	-1.268	0.904
H12	2.006	-1.268	-0.904
H13	2.006	1.268	0.904
H14	2.006	1.268	-0.904

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3361	2.1678	1.5761	1.5761	2.1678	2.9311	2.9311	2.2811	2.2811	2.9311	2.9311	2.2811	2.2811
C2	1.3361		1.5761	2.1678	2.1678	1.5761	2.2811	2.2811	2.9311	2.9311	2.2811	2.2811	2.9311	2.9311
C3	2.1678	1.5761		1.6579	3.5471	3.1358	3.7130	3.7130	4.2415	4.2415	1.0966	1.0966	2.3252	2.3252
C4	1.5761	2.1678	1.6579		3.1358	3.5471	4.2415	4.2415	3.7130	3.7130	2.3252	2.3252	1.0966	1.0966
C5	1.5761	2.1678	3.5471	3.1358		1.6579	2.3252	2.3252	1.0966	1.0966	4.2415	4.2415	3.7130	3.7130
C6	2.1678	1.5761	3.1358	3.5471	1.6579		1.0966	1.0966	2.3252	2.3252	3.7130	3.7130	4.2415	4.2415
H7	2.9311	2.2811	3.7130	4.2415	2.3252	1.0966		1.8085	2.5357	3.1145	4.0129	4.4016	4.7469	5.0797
H8	2.9311	2.2811	3.7130	4.2415	2.3252	1.0966	1.8085		3.1145	2.5357	4.4016	4.0129	5.0797	4.7469
H9	2.2811	2.9311	4.2415	3.7130	1.0966	2.3252	2.5357	3.1145		1.8085	4.7469	5.0797	4.0129	4.4016
H10	2.2811	2.9311	4.2415	3.7130	1.0966	2.3252	3.1145	2.5357	1.8085		5.0797	4.7469	4.4016	4.0129
H11	2.9311	2.2811	1.0966	2.3252	4.2415	3.7130	4.0129	4.4016	4.7469	5.0797		1.8085	2.5357	3.1145
H12	2.9311	2.2811	1.0966	2.3252	4.2415	3.7130	4.4016	4.0129	5.0797	4.7469	1.8085		3.1145	2.5357
H13	2.2811	2.9311	2.3252	1.0966	3.7130	4.2415	4.7469	5.0797	4.0129	4.4016	2.5357	3.1145		1.8085
H14	2.2811	2.9311	2.3252	1.0966	3.7130	4.2415	5.0797	4.7469	4.4016	4.0129	3.1145	2.5357	1.8085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.859	C1	C2	C6	95.859
C1	C4	C3	84.141	C1	C4	H13	116.019
C1	C4	H14	116.019	C1	C5	C6	84.141
C1	C5	H9	116.019	C1	C5	H10	116.019
C2	C1	C4	95.859	C2	C1	C5	95.859
C2	C3	C4	84.141	C2	C3	H11	116.019
C2	C3	H12	116.019	C2	C6	C5	84.141
C2	C6	H7	116.019	C2	C6	H8	116.019
C3	C2	C6	168.281	C3	C4	H13	113.591
C3	C4	H14	113.591	C4	C1	C5	168.281
C4	C3	H11	113.591	C4	C3	H12	113.591
C5	C6	H7	113.591	C5	C6	H8	113.591
C6	C5	H9	113.591	C6	C5	H10	113.591
H7	C6	H8	111.090	H9	C5	H10	111.090
H11	C3	H12	111.090	H13	C4	H14	111.090

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

using model chemistry: QCISD/3-21G*

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/3-21G*

States and conformations

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