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	hartrees
Energy at 0K	-233.186018
Energy at 298.15K	-233.194208
HF Energy	-233.186018
Nuclear repulsion energy	217.862659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2970	2946	0.00
2	A_g	1703	1689	0.00
3	A_g	1473	1461	0.00
4	A_g	1179	1169	0.00
5	A_g	838	832	0.00
6	A_g	642	637	0.00
7	A_u	2998	2974	0.00
8	A_u	1120	1111	0.00
9	A_u	986	978	0.00
10	A_u	210	208	0.00
11	B_1g	2960	2936	0.00
12	B_1g	1459	1447	0.00
13	B_1g	1245	1235	0.00
14	B_1g	1112	1103	0.00
15	B_1g	779	773	0.00
16	B_1u	3013	2989	141.54
17	B_1u	1064	1055	1.04
18	B_1u	809	802	0.00
19	B_1u	95	95	11.03
20	B_2g	3013	2989	0.00
21	B_2g	1026	1017	0.00
22	B_2g	743	737	0.00
23	B_2u	2962	2938	113.62
24	B_2u	1462	1450	0.96
25	B_2u	1192	1183	13.35
26	B_2u	883	876	0.62
27	B_2u	397	393	4.53
28	B_3g	3000	2976	0.00
29	B_3g	1140	1131	0.00
30	B_3g	1035	1026	0.00
31	B_3g	401	398	0.00
32	B_3u	2963	2939	191.62
33	B_3u	1473	1461	9.68
34	B_3u	1214	1204	0.50
35	B_3u	1173	1164	0.69
36	B_3u	776	770	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.665	0.000
C2	0.000	-0.665	0.000
C3	1.536	-0.810	0.000
C4	1.536	0.810	0.000
C5	-1.536	0.810	0.000
C6	-1.536	-0.810	0.000
H7	-1.992	-1.266	0.895
H8	-1.992	-1.266	-0.895
H9	-1.992	1.266	0.895
H10	-1.992	1.266	-0.895
H11	1.992	-1.266	0.895
H12	1.992	-1.266	-0.895
H13	1.992	1.266	0.895
H14	1.992	1.266	-0.895

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3308	2.1294	1.5423	1.5423	2.1294	2.9156	2.9156	2.2653	2.2653	2.9156	2.9156	2.2653	2.2653
C2	1.3308		1.5423	2.1294	2.1294	1.5423	2.2653	2.2653	2.9156	2.9156	2.2653	2.2653	2.9156	2.9156
C3	2.1294	1.5423		1.6198	3.4721	3.0711	3.6681	3.6681	4.1900	4.1900	1.1037	1.1037	2.3064	2.3064
C4	1.5423	2.1294	1.6198		3.0711	3.4721	4.1900	4.1900	3.6681	3.6681	2.3064	2.3064	1.1037	1.1037
C5	1.5423	2.1294	3.4721	3.0711		1.6198	2.3064	2.3064	1.1037	1.1037	4.1900	4.1900	3.6681	3.6681
C6	2.1294	1.5423	3.0711	3.4721	1.6198		1.1037	1.1037	2.3064	2.3064	3.6681	3.6681	4.1900	4.1900
H7	2.9156	2.2653	3.6681	4.1900	2.3064	1.1037		1.7905	2.5320	3.1011	3.9846	4.3684	4.7210	5.0491
H8	2.9156	2.2653	3.6681	4.1900	2.3064	1.1037	1.7905		3.1011	2.5320	4.3684	3.9846	5.0491	4.7210
H9	2.2653	2.9156	4.1900	3.6681	1.1037	2.3064	2.5320	3.1011		1.7905	4.7210	5.0491	3.9846	4.3684
H10	2.2653	2.9156	4.1900	3.6681	1.1037	2.3064	3.1011	2.5320	1.7905		5.0491	4.7210	4.3684	3.9846
H11	2.9156	2.2653	1.1037	2.3064	4.1900	3.6681	3.9846	4.3684	4.7210	5.0491		1.7905	2.5320	3.1011
H12	2.9156	2.2653	1.1037	2.3064	4.1900	3.6681	4.3684	3.9846	5.0491	4.7210	1.7905		3.1011	2.5320
H13	2.2653	2.9156	2.3064	1.1037	3.6681	4.1900	4.7210	5.0491	3.9846	4.3684	2.5320	3.1011		1.7905
H14	2.2653	2.9156	2.3064	1.1037	3.6681	4.1900	5.0491	4.7210	4.3684	3.9846	3.1011	2.5320	1.7905

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	116.790
C1	C4	H14	116.790	C1	C5	C6	84.624
C1	C5	H9	116.790	C1	C5	H10	116.790
C2	C1	C4	95.376	C2	C1	C5	95.376
C2	C3	C4	84.624	C2	C3	H11	116.790
C2	C3	H12	116.790	C2	C6	C5	84.624
C2	C6	H7	116.790	C2	C6	H8	116.790
C3	C2	C6	169.248	C3	C4	H13	114.411
C3	C4	H14	114.411	C4	C1	C5	169.248
C4	C3	H11	114.411	C4	C3	H12	114.411
C5	C6	H7	114.411	C5	C6	H8	114.411
C6	C5	H9	114.411	C6	C5	H10	114.411
H7	C6	H8	108.416	H9	C5	H10	108.416
H11	C3	H12	108.416	H13	C4	H14	108.416

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.139
2	C	0.139
3	C	-0.323
4	C	-0.323
5	C	-0.323
6	C	-0.323
7	H	0.127
8	H	0.127
9	H	0.127
10	H	0.127
11	H	0.127
12	H	0.127
13	H	0.127
14	H	0.127

<r²>	151.357
(<r²>)^1/2	12.303

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

using model chemistry: BLYP/6-31G*

States and conformations

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