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	hartrees
Energy at 0K	-233.230584
Energy at 298.15K	-233.238694
HF Energy	-233.230584
Nuclear repulsion energy	219.050189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2988	2945	0.00
2	A_g	1695	1670	0.00
3	A_g	1453	1432	0.00
4	A_g	1167	1150	0.00
5	A_g	827	815	0.00
6	A_g	637	628	0.00
7	A_u	3023	2979	0.00
8	A_u	1115	1099	0.00
9	A_u	974	960	0.00
10	A_u	210	207	0.00
11	B_1g	2980	2937	0.00
12	B_1g	1437	1417	0.00
13	B_1g	1236	1218	0.00
14	B_1g	1109	1093	0.00
15	B_1g	792	781	0.00
16	B_1u	3037	2994	124.75
17	B_1u	1060	1045	2.42
18	B_1u	806	795	0.02
19	B_1u	43	42	15.77
20	B_2g	3038	2994	0.00
21	B_2g	1027	1012	0.00
22	B_2g	738	727	0.00
23	B_2u	2982	2939	122.79
24	B_2u	1440	1419	0.03
25	B_2u	1185	1168	18.96
26	B_2u	876	864	0.33
27	B_2u	380	374	7.34
28	B_3g	3025	2982	0.00
29	B_3g	1137	1120	0.00
30	B_3g	1028	1013	0.00
31	B_3g	399	394	0.00
32	B_3u	2982	2939	206.74
33	B_3u	1454	1433	3.06
34	B_3u	1211	1193	0.27
35	B_3u	1161	1144	0.10
36	B_3u	771	760	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.662	0.000
C2	0.000	-0.662	0.000
C3	1.528	-0.806	0.000
C4	1.528	0.806	0.000
C5	-1.528	0.806	0.000
C6	-1.528	-0.806	0.000
H7	-1.980	-1.257	0.892
H8	-1.980	-1.257	-0.892
H9	-1.980	1.257	0.892
H10	-1.980	1.257	-0.892
H11	1.980	-1.257	0.892
H12	1.980	-1.257	-0.892
H13	1.980	1.257	0.892
H14	1.980	1.257	-0.892

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3241	2.1192	1.5351	1.5351	2.1192	2.8983	2.8983	2.2521	2.2521	2.8983	2.8983	2.2521	2.2521
C2	1.3241		1.5351	2.1192	2.1192	1.5351	2.2521	2.2521	2.8983	2.8983	2.2521	2.2521	2.8983	2.8983
C3	2.1192	1.5351		1.6120	3.4556	3.0566	3.6483	3.6483	4.1668	4.1668	1.0973	1.0973	2.2927	2.2927
C4	1.5351	2.1192	1.6120		3.0566	3.4556	4.1668	4.1668	3.6483	3.6483	2.2927	2.2927	1.0973	1.0973
C5	1.5351	2.1192	3.4556	3.0566		1.6120	2.2927	2.2927	1.0973	1.0973	4.1668	4.1668	3.6483	3.6483
C6	2.1192	1.5351	3.0566	3.4556	1.6120		1.0973	1.0973	2.2927	2.2927	3.6483	3.6483	4.1668	4.1668
H7	2.8983	2.2521	3.6483	4.1668	2.2927	1.0973		1.7848	2.5139	3.0830	3.9606	4.3441	4.6910	5.0191
H8	2.8983	2.2521	3.6483	4.1668	2.2927	1.0973	1.7848		3.0830	2.5139	4.3441	3.9606	5.0191	4.6910
H9	2.2521	2.8983	4.1668	3.6483	1.0973	2.2927	2.5139	3.0830		1.7848	4.6910	5.0191	3.9606	4.3441
H10	2.2521	2.8983	4.1668	3.6483	1.0973	2.2927	3.0830	2.5139	1.7848		5.0191	4.6910	4.3441	3.9606
H11	2.8983	2.2521	1.0973	2.2927	4.1668	3.6483	3.9606	4.3441	4.6910	5.0191		1.7848	2.5139	3.0830
H12	2.8983	2.2521	1.0973	2.2927	4.1668	3.6483	4.3441	3.9606	5.0191	4.6910	1.7848		3.0830	2.5139
H13	2.2521	2.8983	2.2927	1.0973	3.6483	4.1668	4.6910	5.0191	3.9606	4.3441	2.5139	3.0830		1.7848
H14	2.2521	2.8983	2.2927	1.0973	3.6483	4.1668	5.0191	4.6910	4.3441	3.9606	3.0830	2.5139	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.381	C1	C2	C6	95.381
C1	C4	C3	84.619	C1	C4	H13	116.656
C1	C4	H14	116.656	C1	C5	C6	84.619
C1	C5	H9	116.656	C1	C5	H10	116.656
C2	C1	C4	95.381	C2	C1	C5	95.381
C2	C3	C4	84.619	C2	C3	H11	116.656
C2	C3	H12	116.656	C2	C6	C5	84.619
C2	C6	H7	116.656	C2	C6	H8	116.656
C3	C2	C6	169.237	C3	C4	H13	114.265
C3	C4	H14	114.265	C4	C1	C5	169.237
C4	C3	H11	114.265	C4	C3	H12	114.265
C5	C6	H7	114.265	C5	C6	H8	114.265
C6	C5	H9	114.265	C6	C5	H10	114.265
H7	C6	H8	108.838	H9	C5	H10	108.838
H11	C3	H12	108.838	H13	C4	H14	108.838

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

using model chemistry: B97D3/TZVP

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	0.009
2	C	0.009
3	C	-0.219
4	C	-0.219
5	C	-0.219
6	C	-0.219
7	H	0.107
8	H	0.107
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.107
13	H	0.107
14	H	0.107

<r²>	150.218
(<r²>)^1/2	12.256

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

using model chemistry: B97D3/TZVP

States and conformations

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