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	hartrees
Energy at 0K	-230.907104
Energy at 298.15K	-230.915610
Nuclear repulsion energy	216.901343

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3172	2964	0.00
2	A_g	1806	1688	0.00
3	A_g	1591	1487	0.00
4	A_g	1264	1181	0.00
5	A_g	851	796	0.00
6	A_g	635	594	0.00
7	A_u	3214	3003	0.00
8	A_u	1202	1124	0.00
9	A_u	1033	965	0.00
10	A_u	221	207	0.00
11	B_1g	3159	2952	0.00
12	B_1g	1573	1470	0.00
13	B_1g	1299	1214	0.00
14	B_1g	1140	1065	0.00
15	B_1g	841	786	0.00
16	B_1u	3231	3019	74.32
17	B_1u	1161	1085	1.02
18	B_1u	849	793	0.44
19	B_1u	171	159	18.99
20	B_2g	3231	3019	0.00
21	B_2g	1114	1041	0.00
22	B_2g	782	731	0.00
23	B_2u	3160	2953	61.03
24	B_2u	1575	1472	0.02
25	B_2u	1286	1202	23.28
26	B_2u	971	908	0.02
27	B_2u	373	348	8.23
28	B_3g	3216	3005	0.00
29	B_3g	1231	1150	0.00
30	B_3g	1089	1018	0.00
31	B_3g	403	377	0.00
32	B_3u	3167	2959	87.56
33	B_3u	1589	1484	2.07
34	B_3u	1258	1175	2.30
35	B_3u	1229	1148	1.09
36	B_3u	772	721	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.660	0.000
C2	0.000	-0.660	0.000
C3	1.553	-0.821	0.000
C4	1.553	0.821	0.000
C5	-1.553	0.821	0.000
C6	-1.553	-0.821	0.000
H7	-1.988	-1.259	0.897
H8	-1.988	-1.259	-0.897
H9	-1.988	1.259	0.897
H10	-1.988	1.259	-0.897
H11	1.988	-1.259	0.897
H12	1.988	-1.259	-0.897
H13	1.988	1.259	0.897
H14	1.988	1.259	-0.897

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3209	2.1463	1.5612	1.5612	2.1463	2.9055	2.9055	2.2619	2.2619	2.9055	2.9055	2.2619	2.2619
C2	1.3209		1.5612	2.1463	2.1463	1.5612	2.2619	2.2619	2.9055	2.9055	2.2619	2.2619	2.9055	2.9055
C3	2.1463	1.5612		1.6423	3.5133	3.1058	3.6793	3.6793	4.2038	4.2038	1.0887	1.0887	2.3065	2.3065
C4	1.5612	2.1463	1.6423		3.1058	3.5133	4.2038	4.2038	3.6793	3.6793	2.3065	2.3065	1.0887	1.0887
C5	1.5612	2.1463	3.5133	3.1058		1.6423	2.3065	2.3065	1.0887	1.0887	4.2038	4.2038	3.6793	3.6793
C6	2.1463	1.5612	3.1058	3.5133	1.6423		1.0887	1.0887	2.3065	2.3065	3.6793	3.6793	4.2038	4.2038
H7	2.9055	2.2619	3.6793	4.2038	2.3065	1.0887		1.7933	2.5176	3.0910	3.9770	4.3626	4.7069	5.0370
H8	2.9055	2.2619	3.6793	4.2038	2.3065	1.0887	1.7933		3.0910	2.5176	4.3626	3.9770	5.0370	4.7069
H9	2.2619	2.9055	4.2038	3.6793	1.0887	2.3065	2.5176	3.0910		1.7933	4.7069	5.0370	3.9770	4.3626
H10	2.2619	2.9055	4.2038	3.6793	1.0887	2.3065	3.0910	2.5176	1.7933		5.0370	4.7069	4.3626	3.9770
H11	2.9055	2.2619	1.0887	2.3065	4.2038	3.6793	3.9770	4.3626	4.7069	5.0370		1.7933	2.5176	3.0910
H12	2.9055	2.2619	1.0887	2.3065	4.2038	3.6793	4.3626	3.9770	5.0370	4.7069	1.7933		3.0910	2.5176
H13	2.2619	2.9055	2.3065	1.0887	3.6793	4.2038	4.7069	5.0370	3.9770	4.3626	2.5176	3.0910		1.7933
H14	2.2619	2.9055	2.3065	1.0887	3.6793	4.2038	5.0370	4.7069	4.3626	3.9770	3.0910	2.5176	1.7933

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.907	C1	C2	C6	95.907
C1	C4	C3	84.093	C1	C4	H13	116.061
C1	C4	H14	116.061	C1	C5	C6	84.093
C1	C5	H9	116.061	C1	C5	H10	116.061
C2	C1	C4	95.907	C2	C1	C5	95.907
C2	C3	C4	84.093	C2	C3	H11	116.061
C2	C3	H12	116.061	C2	C6	C5	84.093
C2	C6	H7	116.061	C2	C6	H8	116.061
C3	C2	C6	168.186	C3	C4	H13	113.705
C3	C4	H14	113.705	C4	C1	C5	168.186
C4	C3	H11	113.705	C4	C3	H12	113.705
C5	C6	H7	113.705	C5	C6	H8	113.705
C6	C5	H9	113.705	C6	C5	H10	113.705
H7	C6	H8	110.894	H9	C5	H10	110.894
H11	C3	H12	110.894	H13	C4	H14	110.894

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

using model chemistry: CISD/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: CISD/3-21G*

States and conformations

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