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	hartrees
Energy at 0K	-230.904873
Energy at 298.15K	-230.913385
Nuclear repulsion energy	217.005363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3176	2955	0.00
2	A_g	1812	1686	0.00
3	A_g	1593	1482	0.00
4	A_g	1266	1178	0.00
5	A_g	854	795	0.00
6	A_g	638	593	0.00
7	A_u	3218	2995	0.00
8	A_u	1204	1120	0.00
9	A_u	1034	962	0.00
10	A_u	222	206	0.00
11	B_1g	3163	2943	0.00
12	B_1g	1575	1466	0.00
13	B_1g	1302	1212	0.00
14	B_1g	1144	1064	0.00
15	B_1g	842	784	0.00
16	B_1u	3235	3010	73.54
17	B_1u	1163	1082	1.02
18	B_1u	850	791	0.45
19	B_1u	169	157	18.96
20	B_2g	3235	3010	0.00
21	B_2g	1115	1038	0.00
22	B_2g	784	729	0.00
23	B_2u	3164	2944	59.74
24	B_2u	1577	1468	0.06
25	B_2u	1289	1199	22.97
26	B_2u	973	906	0.01
27	B_2u	373	347	8.35
28	B_3g	3220	2996	0.00
29	B_3g	1232	1146	0.00
30	B_3g	1091	1015	0.00
31	B_3g	403	375	0.00
32	B_3u	3171	2950	86.40
33	B_3u	1591	1480	1.87
34	B_3u	1260	1172	2.44
35	B_3u	1233	1147	0.94
36	B_3u	775	722	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.660	0.000
C2	0.000	-0.660	0.000
C3	1.552	-0.821	0.000
C4	1.552	0.821	0.000
C5	-1.552	0.821	0.000
C6	-1.552	-0.821	0.000
H7	-1.988	-1.258	0.896
H8	-1.988	-1.258	-0.896
H9	-1.988	1.258	0.896
H10	-1.988	1.258	-0.896
H11	1.988	-1.258	0.896
H12	1.988	-1.258	-0.896
H13	1.988	1.258	0.896
H14	1.988	1.258	-0.896

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3203	2.1451	1.5603	1.5603	2.1451	2.9043	2.9043	2.2611	2.2611	2.9043	2.9043	2.2611	2.2611
C2	1.3203		1.5603	2.1451	2.1451	1.5603	2.2611	2.2611	2.9043	2.9043	2.2611	2.2611	2.9043	2.9043
C3	2.1451	1.5603		1.6413	3.5113	3.1041	3.6777	3.6777	4.2019	4.2019	1.0886	1.0886	2.3055	2.3055
C4	1.5603	2.1451	1.6413		3.1041	3.5113	4.2019	4.2019	3.6777	3.6777	2.3055	2.3055	1.0886	1.0886
C5	1.5603	2.1451	3.5113	3.1041		1.6413	2.3055	2.3055	1.0886	1.0886	4.2019	4.2019	3.6777	3.6777
C6	2.1451	1.5603	3.1041	3.5113	1.6413		1.0886	1.0886	2.3055	2.3055	3.6777	3.6777	4.2019	4.2019
H7	2.9043	2.2611	3.6777	4.2019	2.3055	1.0886		1.7928	2.5167	3.0900	3.9755	4.3611	4.7051	5.0351
H8	2.9043	2.2611	3.6777	4.2019	2.3055	1.0886	1.7928		3.0900	2.5167	4.3611	3.9755	5.0351	4.7051
H9	2.2611	2.9043	4.2019	3.6777	1.0886	2.3055	2.5167	3.0900		1.7928	4.7051	5.0351	3.9755	4.3611
H10	2.2611	2.9043	4.2019	3.6777	1.0886	2.3055	3.0900	2.5167	1.7928		5.0351	4.7051	4.3611	3.9755
H11	2.9043	2.2611	1.0886	2.3055	4.2019	3.6777	3.9755	4.3611	4.7051	5.0351		1.7928	2.5167	3.0900
H12	2.9043	2.2611	1.0886	2.3055	4.2019	3.6777	4.3611	3.9755	5.0351	4.7051	1.7928		3.0900	2.5167
H13	2.2611	2.9043	2.3055	1.0886	3.6777	4.2019	4.7051	5.0351	3.9755	4.3611	2.5167	3.0900		1.7928
H14	2.2611	2.9043	2.3055	1.0886	3.6777	4.2019	5.0351	4.7051	4.3611	3.9755	3.0900	2.5167	1.7928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.904	C1	C2	C6	95.904
C1	C4	C3	84.096	C1	C4	H13	116.071
C1	C4	H14	116.071	C1	C5	C6	84.096
C1	C5	H9	116.071	C1	C5	H10	116.071
C2	C1	C4	95.904	C2	C1	C5	95.904
C2	C3	C4	84.096	C2	C3	H11	116.071
C2	C3	H12	116.071	C2	C6	C5	84.096
C2	C6	H7	116.071	C2	C6	H8	116.071
C3	C2	C6	168.191	C3	C4	H13	113.709
C3	C4	H14	113.709	C4	C1	C5	168.191
C4	C3	H11	113.709	C4	C3	H12	113.709
C5	C6	H7	113.709	C5	C6	H8	113.709
C6	C5	H9	113.709	C6	C5	H10	113.709
H7	C6	H8	110.871	H9	C5	H10	110.871
H11	C3	H12	110.871	H13	C4	H14	110.871

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

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

States and conformations

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