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	hartrees
Energy at 0K	-38.500242
Energy at 298.15K	-38.508290
Nuclear repulsion energy	113.060418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3053	2957	0.00
2	A_g	1737	1682	0.00
3	A_g	1491	1444	0.00
4	A_g	1201	1163	0.00
5	A_g	863	836	0.00
6	A_g	655	635	0.00
7	A_u	3098	3000	0.00
8	A_u	1129	1093	0.00
9	A_u	964	934	0.00
10	A_u	211	204	0.00
11	B_1g	3041	2945	0.00
12	B_1g	1474	1427	0.00
13	B_1g	1260	1220	0.00
14	B_1g	1137	1101	0.00
15	B_1g	801	776	0.00
16	B_1u	3123	3024	216.30
17	B_1u	1068	1034	1.32
18	B_1u	810	784	5.22
19	B_1u	92	89	27.57
20	B_2g	3122	3024	0.00
21	B_2g	1038	1005	0.00
22	B_2g	750	726	0.00
23	B_2u	3042	2946	137.16
24	B_2u	1476	1430	1.20
25	B_2u	1219	1180	32.56
26	B_2u	924	894	1.64
27	B_2u	387	374	10.05
28	B_3g	3097	2999	0.00
29	B_3g	1153	1117	0.00
30	B_3g	934	905	0.00
31	B_3g	241	233	0.00
32	B_3u	3048	2951	213.34
33	B_3u	1491	1443	0.55
34	B_3u	1250	1210	0.15
35	B_3u	1193	1155	0.70
36	B_3u	802	777	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.677	0.000
C2	0.000	-0.677	0.000
C3	1.561	-0.818	0.000
C4	1.561	0.818	0.000
C5	-1.561	0.818	0.000
C6	-1.561	-0.818	0.000
H7	-2.015	-1.269	0.899
H8	-2.015	-1.269	-0.899
H9	-2.015	1.269	0.899
H10	-2.015	1.269	-0.899
H11	2.015	-1.269	0.899
H12	2.015	-1.269	-0.899
H13	2.015	1.269	0.899
H14	2.015	1.269	-0.899

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3544	2.1610	1.5668	1.5668	2.1610	2.9419	2.9419	2.2844	2.2844	2.9419	2.9419	2.2844	2.2844
C2	1.3544		1.5668	2.1610	2.1610	1.5668	2.2844	2.2844	2.9419	2.9419	2.2844	2.2844	2.9419	2.9419
C3	2.1610	1.5668		1.6355	3.5236	3.1210	3.7144	3.7144	4.2363	4.2363	1.1035	1.1035	2.3167	2.3167
C4	1.5668	2.1610	1.6355		3.1210	3.5236	4.2363	4.2363	3.7144	3.7144	2.3167	2.3167	1.1035	1.1035
C5	1.5668	2.1610	3.5236	3.1210		1.6355	2.3167	2.3167	1.1035	1.1035	4.2363	4.2363	3.7144	3.7144
C6	2.1610	1.5668	3.1210	3.5236	1.6355		1.1035	1.1035	2.3167	2.3167	3.7144	3.7144	4.2363	4.2363
H7	2.9419	2.2844	3.7144	4.2363	2.3167	1.1035		1.7976	2.5371	3.1094	4.0303	4.4131	4.7624	5.0904
H8	2.9419	2.2844	3.7144	4.2363	2.3167	1.1035	1.7976		3.1094	2.5371	4.4131	4.0303	5.0904	4.7624
H9	2.2844	2.9419	4.2363	3.7144	1.1035	2.3167	2.5371	3.1094		1.7976	4.7624	5.0904	4.0303	4.4131
H10	2.2844	2.9419	4.2363	3.7144	1.1035	2.3167	3.1094	2.5371	1.7976		5.0904	4.7624	4.4131	4.0303
H11	2.9419	2.2844	1.1035	2.3167	4.2363	3.7144	4.0303	4.4131	4.7624	5.0904		1.7976	2.5371	3.1094
H12	2.9419	2.2844	1.1035	2.3167	4.2363	3.7144	4.4131	4.0303	5.0904	4.7624	1.7976		3.1094	2.5371
H13	2.2844	2.9419	2.3167	1.1035	3.7144	4.2363	4.7624	5.0904	4.0303	4.4131	2.5371	3.1094		1.7976
H14	2.2844	2.9419	2.3167	1.1035	3.7144	4.2363	5.0904	4.7624	4.4131	4.0303	3.1094	2.5371	1.7976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.148	C1	C2	C6	95.148
C1	C4	C3	84.852	C1	C4	H13	116.551
C1	C4	H14	116.551	C1	C5	C6	84.852
C1	C5	H9	116.551	C1	C5	H10	116.551
C2	C1	C4	95.148	C2	C1	C5	95.148
C2	C3	C4	84.852	C2	C3	H11	116.551
C2	C3	H12	116.551	C2	C6	C5	84.852
C2	C6	H7	116.551	C2	C6	H8	116.551
C3	C2	C6	169.704	C3	C4	H13	114.110
C3	C4	H14	114.110	C4	C1	C5	169.704
C4	C3	H11	114.110	C4	C3	H12	114.110
C5	C6	H7	114.110	C5	C6	H8	114.110
C6	C5	H9	114.110	C6	C5	H10	114.110
H7	C6	H8	109.074	H9	C5	H10	109.074
H11	C3	H12	109.074	H13	C4	H14	109.074

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

using model chemistry: B3LYP/CEP-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	-0.214
2	C	-0.214
3	C	-0.187
4	C	-0.187
5	C	-0.187
6	C	-0.187
7	H	0.147
8	H	0.147
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.147
13	H	0.147
14	H	0.147

<r²>	104.361
(<r²>)^1/2	10.216

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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