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	hartrees
Energy at 0K	-233.035999
Energy at 298.15K	-233.044401
HF Energy	-233.035999
Nuclear repulsion energy	220.587647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3082	2929	0.00
2	A_g	1796	1707	0.00
3	A_g	1511	1436	0.00
4	A_g	1228	1167	0.00
5	A_g	906	861	0.00
6	A_g	701	666	0.00
7	A_u	3122	2967	0.00
8	A_u	1163	1105	0.00
9	A_u	1013	963	0.00
10	A_u	215	205	0.00
11	B_1g	3073	2920	0.00
12	B_1g	1491	1417	0.00
13	B_1g	1330	1264	0.00
14	B_1g	1172	1113	0.00
15	B_1g	808	768	0.00
16	B_1u	3136	2980	103.04
17	B_1u	1106	1051	1.10
18	B_1u	833	791	0.06
19	B_1u	96	91	14.09
20	B_2g	3137	2981	0.00
21	B_2g	1066	1013	0.00
22	B_2g	759	721	0.00
23	B_2u	3075	2922	93.27
24	B_2u	1494	1420	0.00
25	B_2u	1237	1175	22.52
26	B_2u	926	880	1.07
27	B_2u	420	400	6.33
28	B_3g	3124	2969	0.00
29	B_3g	1185	1127	0.00
30	B_3g	1072	1018	0.00
31	B_3g	402	382	0.00
32	B_3u	3077	2924	151.95
33	B_3u	1512	1437	4.06
34	B_3u	1309	1244	0.78
35	B_3u	1221	1160	0.05
36	B_3u	853	811	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.659	0.000
C2	0.000	-0.659	0.000
C3	1.516	-0.797	0.000
C4	1.516	0.797	0.000
C5	-1.516	0.797	0.000
C6	-1.516	-0.797	0.000
H7	-1.970	-1.249	0.891
H8	-1.970	-1.249	-0.891
H9	-1.970	1.249	0.891
H10	-1.970	1.249	-0.891
H11	1.970	-1.249	0.891
H12	1.970	-1.249	-0.891
H13	1.970	1.249	0.891
H14	1.970	1.249	-0.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3175	2.1019	1.5222	1.5222	2.1019	2.8830	2.8830	2.2408	2.2408	2.8830	2.8830	2.2408	2.2408
C2	1.3175		1.5222	2.1019	2.1019	1.5222	2.2408	2.2408	2.8830	2.8830	2.2408	2.2408	2.8830	2.8830
C3	2.1019	1.5222		1.5947	3.4256	3.0317	3.6258	3.6258	4.1388	4.1388	1.0968	1.0968	2.2773	2.2773
C4	1.5222	2.1019	1.5947		3.0317	3.4256	4.1388	4.1388	3.6258	3.6258	2.2773	2.2773	1.0968	1.0968
C5	1.5222	2.1019	3.4256	3.0317		1.5947	2.2773	2.2773	1.0968	1.0968	4.1388	4.1388	3.6258	3.6258
C6	2.1019	1.5222	3.0317	3.4256	1.5947		1.0968	1.0968	2.2773	2.2773	3.6258	3.6258	4.1388	4.1388
H7	2.8830	2.2408	3.6258	4.1388	2.2773	1.0968		1.7810	2.4978	3.0677	3.9395	4.3234	4.6646	4.9930
H8	2.8830	2.2408	3.6258	4.1388	2.2773	1.0968	1.7810		3.0677	2.4978	4.3234	3.9395	4.9930	4.6646
H9	2.2408	2.8830	4.1388	3.6258	1.0968	2.2773	2.4978	3.0677		1.7810	4.6646	4.9930	3.9395	4.3234
H10	2.2408	2.8830	4.1388	3.6258	1.0968	2.2773	3.0677	2.4978	1.7810		4.9930	4.6646	4.3234	3.9395
H11	2.8830	2.2408	1.0968	2.2773	4.1388	3.6258	3.9395	4.3234	4.6646	4.9930		1.7810	2.4978	3.0677
H12	2.8830	2.2408	1.0968	2.2773	4.1388	3.6258	4.3234	3.9395	4.9930	4.6646	1.7810		3.0677	2.4978
H13	2.2408	2.8830	2.2773	1.0968	3.6258	4.1388	4.6646	4.9930	3.9395	4.3234	2.4978	3.0677		1.7810
H14	2.2408	2.8830	2.2773	1.0968	3.6258	4.1388	4.9930	4.6646	4.3234	3.9395	3.0677	2.4978	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.226	C1	C2	C6	95.226
C1	C4	C3	84.774	C1	C4	H13	116.719
C1	C4	H14	116.719	C1	C5	C6	84.774
C1	C5	H9	116.719	C1	C5	H10	116.719
C2	C1	C4	95.226	C2	C1	C5	95.226
C2	C3	C4	84.774	C2	C3	H11	116.719
C2	C3	H12	116.719	C2	C6	C5	84.774
C2	C6	H7	116.719	C2	C6	H8	116.719
C3	C2	C6	169.549	C3	C4	H13	114.311
C3	C4	H14	114.311	C4	C1	C5	169.549
C4	C3	H11	114.311	C4	C3	H12	114.311
C5	C6	H7	114.311	C5	C6	H8	114.311
C6	C5	H9	114.311	C6	C5	H10	114.311
H7	C6	H8	108.572	H9	C5	H10	108.572
H11	C3	H12	108.572	H13	C4	H14	108.572

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

using model chemistry: PBE1PBE/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	0.088
2	C	0.088
3	C	-0.396
4	C	-0.396
5	C	-0.396
6	C	-0.396
7	H	0.176
8	H	0.176
9	H	0.176
10	H	0.176
11	H	0.176
12	H	0.176
13	H	0.176
14	H	0.176

<r²>	147.853
(<r²>)^1/2	12.159

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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