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	hartrees
Energy at 0K	-233.019152
Energy at 298.15K	-233.027367
Nuclear repulsion energy	219.066247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3031	3000	0.91
2	A	3031	3000	89.36
3	A	3019	2987	0.00
4	A	3017	2986	0.00
5	A	2978	2947	0.00
6	A	2972	2941	163.01
7	A	2972	2941	93.29
8	A	2969	2939	0.00
9	A	1702	1684	0.00
10	A	1427	1412	4.55
11	A	1426	1411	0.00
12	A	1412	1398	0.01
13	A	1409	1395	0.00
14	A	1256	1243	0.00
15	A	1250	1237	0.16
16	A	1171	1159	14.03
17	A	1159	1147	0.00
18	A	1153	1141	0.02
19	A	1127	1116	0.00
20	A	1116	1104	0.00
21	A	1104	1092	0.00
22	A	1048	1037	1.11
23	A	1015	1004	0.00
24	A	1014	1004	0.00
25	A	963	953	0.00
26	A	882	873	0.56
27	A	861	853	0.00
28	A	806	798	0.04
29	A	791	783	0.02
30	A	781	773	0.00
31	A	718	711	0.00
32	A	666	659	0.00
33	A	403	399	5.59
34	A	391	387	0.00
35	A	208	206	0.00
36	A	98	97	10.70

Atom	x (Å)	y (Å)	z (Å)
C1	-1.525	0.804	0.000
H2	-1.983	1.258	0.896
H3	-1.984	1.258	-0.895
C4	-1.525	-0.804	0.000
H5	-1.984	-1.258	-0.895
H6	-1.983	-1.258	0.895
C7	1.525	-0.804	0.000
H8	1.983	-1.258	0.895
H9	1.984	-1.258	-0.895
C10	-0.000	-0.665	-0.000
C11	0.000	0.665	-0.000
C12	1.525	0.804	0.000
H13	1.984	1.258	-0.895
H14	1.983	1.258	0.896

	C1	H2	H3	C4	H5	H6	C7	H8	H9	C10	C11	C12	H13	H14
C1		1.1037	1.1037	1.6082	2.2946	2.2945	3.4477	4.1668	4.1672	2.1173	1.5312	3.0496	3.6496	3.6488
H2	1.1037		1.7903	2.2944	3.0883	2.5162	4.1666	4.6975	5.0275	2.9041	2.2556	3.6488	4.3526	3.9664
H3	1.1037	1.7903		2.2946	2.5165	3.0883	4.1673	5.0278	4.6987	2.9044	2.2558	3.6496	3.9683	4.3526
C4	1.6082	2.2944	2.2946		1.1037	1.1037	3.0496	3.6491	3.6495	1.5312	2.1173	3.4477	4.1674	4.1666
H5	2.2946	3.0883	2.5165	1.1037		1.7903	3.6495	4.3526	3.9679	2.2557	2.9042	4.1672	4.6989	5.0275
H6	2.2945	2.5162	3.0883	1.1037	1.7903		3.6491	3.9669	4.3527	2.2557	2.9043	4.1668	5.0278	4.6973
C7	3.4477	4.1666	4.1673	3.0496	3.6495	3.6491		1.1037	1.1037	1.5312	2.1173	1.6082	2.2946	2.2945
H8	4.1668	4.6975	5.0278	3.6491	4.3526	3.9669	1.1037		1.7903	2.2557	2.9043	2.2945	3.0882	2.5162
H9	4.1672	5.0275	4.6987	3.6495	3.9679	4.3527	1.1037	1.7903		2.2557	2.9042	2.2946	2.5166	3.0883
C10	2.1173	2.9041	2.9044	1.5312	2.2557	2.2557	1.5312	2.2557	2.2557		1.3299	2.1173	2.9045	2.9041
C11	1.5312	2.2556	2.2558	2.1173	2.9042	2.9043	2.1173	2.9043	2.9042	1.3299		1.5311	2.2558	2.2556
C12	3.0496	3.6488	3.6496	3.4477	4.1672	4.1668	1.6082	2.2945	2.2946	2.1173	1.5311		1.1037	1.1037
H13	3.6496	4.3526	3.9683	4.1674	4.6989	5.0278	2.2946	3.0882	2.5166	2.9045	2.2558	1.1037		1.7903
H14	3.6488	3.9664	4.3526	4.1666	5.0275	4.6973	2.2945	2.5162	3.0883	2.9041	2.2556	1.1037	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	35.798	C1	C2	C6	65.710
C1	C4	C3	25.999	C1	C4	H13	60.335
C1	C4	H14	60.336	C1	C5	C6	67.036
C1	C5	H9	78.457	C1	C5	H10	55.454
C2	C1	C4	114.289	C2	C1	C5	127.090
C2	C3	C4	67.033	C2	C3	H11	66.615
C2	C3	H12	75.776	C2	C6	C5	90.006
C2	C6	H7	82.848	C2	C6	H8	89.997
C3	C2	C6	90.005	C3	C4	H13	68.898
C3	C4	H14	78.903	C4	C1	C5	26.001
C4	C3	H11	55.452	C4	C3	H12	66.426
C5	C6	H7	75.813	C5	C6	H8	90.014
C6	C5	H9	89.986	C6	C5	H10	66.620
H7	C6	H8	15.968	H9	C5	H10	28.416
H11	C3	H12	12.681	H13	C4	H14	24.810

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.371
2	H	0.119
3	H	0.119
4	C	-0.371
5	H	0.119
6	H	0.119
7	C	-0.371
8	H	0.119
9	H	0.119
10	C	0.264
11	C	0.264
12	C	-0.371
13	H	0.119
14	H	0.119

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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