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	hartrees
Energy at 0K	-233.363716
Energy at 298.15K	-233.372073
HF Energy	-233.363716
Nuclear repulsion energy	219.764183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3039	2933	0.00
2	A_g	1750	1689	0.00
3	A_g	1489	1437	0.00
4	A_g	1210	1167	0.00
5	A_g	877	846	0.00
6	A_g	674	651	0.00
7	A_u	3073	2965	0.00
8	A_u	1149	1109	0.00
9	A_u	998	963	0.00
10	A_u	208	201	0.00
11	B_1g	3029	2923	0.00
12	B_1g	1472	1420	0.00
13	B_1g	1292	1246	0.00
14	B_1g	1152	1112	0.00
15	B_1g	799	771	0.00
16	B_1u	3089	2981	119.67
17	B_1u	1086	1048	1.96
18	B_1u	812	784	0.00
19	B_1u	112	108	11.07
20	B_2g	3089	2981	0.00
21	B_2g	1049	1013	0.00
22	B_2g	738	712	0.00
23	B_2u	3031	2925	112.22
24	B_2u	1475	1423	0.64
25	B_2u	1220	1178	11.56
26	B_2u	907	875	0.60
27	B_2u	409	395	5.59
28	B_3g	3075	2967	0.00
29	B_3g	1173	1132	0.00
30	B_3g	1050	1013	0.00
31	B_3g	393	379	0.00
32	B_3u	3033	2927	183.50
33	B_3u	1489	1437	8.74
34	B_3u	1266	1221	0.91
35	B_3u	1204	1162	0.17
36	B_3u	822	793	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.660	0.000
C2	0.000	-0.660	0.000
C3	1.523	-0.802	0.000
C4	1.523	0.802	0.000
C5	-1.523	0.802	0.000
C6	-1.523	-0.802	0.000
H7	-1.977	-1.254	0.889
H8	-1.977	-1.254	-0.889
H9	-1.977	1.254	0.889
H10	-1.977	1.254	-0.889
H11	1.977	-1.254	0.889
H12	1.977	-1.254	-0.889
H13	1.977	1.254	0.889
H14	1.977	1.254	-0.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3209	2.1114	1.5295	1.5295	2.1114	2.8915	2.8915	2.2471	2.2471	2.8915	2.8915	2.2471	2.2471
C2	1.3209		1.5295	2.1114	2.1114	1.5295	2.2471	2.2471	2.8915	2.8915	2.2471	2.2471	2.8915	2.8915
C3	2.1114	1.5295		1.6040	3.4424	3.0459	3.6388	3.6388	4.1548	4.1548	1.0958	1.0958	2.2852	2.2852
C4	1.5295	2.1114	1.6040		3.0459	3.4424	4.1548	4.1548	3.6388	3.6388	2.2852	2.2852	1.0958	1.0958
C5	1.5295	2.1114	3.4424	3.0459		1.6040	2.2852	2.2852	1.0958	1.0958	4.1548	4.1548	3.6388	3.6388
C6	2.1114	1.5295	3.0459	3.4424	1.6040		1.0958	1.0958	2.2852	2.2852	3.6388	3.6388	4.1548	4.1548
H7	2.8915	2.2471	3.6388	4.1548	2.2852	1.0958		1.7788	2.5071	3.0741	3.9530	4.3348	4.6810	5.0076
H8	2.8915	2.2471	3.6388	4.1548	2.2852	1.0958	1.7788		3.0741	2.5071	4.3348	3.9530	5.0076	4.6810
H9	2.2471	2.8915	4.1548	3.6388	1.0958	2.2852	2.5071	3.0741		1.7788	4.6810	5.0076	3.9530	4.3348
H10	2.2471	2.8915	4.1548	3.6388	1.0958	2.2852	3.0741	2.5071	1.7788		5.0076	4.6810	4.3348	3.9530
H11	2.8915	2.2471	1.0958	2.2852	4.1548	3.6388	3.9530	4.3348	4.6810	5.0076		1.7788	2.5071	3.0741
H12	2.8915	2.2471	1.0958	2.2852	4.1548	3.6388	4.3348	3.9530	5.0076	4.6810	1.7788		3.0741	2.5071
H13	2.2471	2.8915	2.2852	1.0958	3.6388	4.1548	4.6810	5.0076	3.9530	4.3348	2.5071	3.0741		1.7788
H14	2.2471	2.8915	2.2852	1.0958	3.6388	4.1548	5.0076	4.6810	4.3348	3.9530	3.0741	2.5071	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.311	C1	C2	C6	95.311
C1	C4	C3	84.689	C1	C4	H13	116.763
C1	C4	H14	116.763	C1	C5	C6	84.689
C1	C5	H9	116.763	C1	C5	H10	116.763
C2	C1	C4	95.311	C2	C1	C5	95.311
C2	C3	C4	84.689	C2	C3	H11	116.763
C2	C3	H12	116.763	C2	C6	C5	84.689
C2	C6	H7	116.763	C2	C6	H8	116.763
C3	C2	C6	169.379	C3	C4	H13	114.338
C3	C4	H14	114.338	C4	C1	C5	169.379
C4	C3	H11	114.338	C4	C3	H12	114.338
C5	C6	H7	114.338	C5	C6	H8	114.338
C6	C5	H9	114.338	C6	C5	H10	114.338
H7	C6	H8	108.521	H9	C5	H10	108.521
H11	C3	H12	108.521	H13	C4	H14	108.521

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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