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	hartrees
Energy at 0K	-233.210209
Energy at 298.15K	-233.218221
Nuclear repulsion energy	217.410381

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2961	2955	0.00
2	A_g	1677	1674	0.00
3	A_g	1424	1421	0.00
4	A_g	1139	1137	0.00
5	A_g	827	826	0.00
6	A_g	633	632	0.00
7	A_u	2996	2990	0.00
8	A_u	1096	1094	0.00
9	A_u	954	953	0.00
10	A_u	209	208	0.00
11	B_1g	2953	2947	0.00
12	B_1g	1411	1408	0.00
13	B_1g	1208	1206	0.00
14	B_1g	1086	1084	0.00
15	B_1g	775	774	0.00
16	B_1u	3009	3003	122.72
17	B_1u	1031	1029	2.79
18	B_1u	783	782	0.20
19	B_1u	34	34	13.67
20	B_2g	3010	3004	0.00
21	B_2g	1000	998	0.00
22	B_2g	717	716	0.00
23	B_2u	2955	2949	117.26
24	B_2u	1415	1413	0.09
25	B_2u	1150	1148	12.67
26	B_2u	870	869	0.22
27	B_2u	381	380	6.82
28	B_3g	2997	2991	0.00
29	B_3g	1116	1113	0.00
30	B_3g	1001	999	0.00
31	B_3g	380	380	0.00
32	B_3u	2955	2950	212.61
33	B_3u	1423	1421	2.33
34	B_3u	1201	1199	0.53
35	B_3u	1132	1129	0.00
36	B_3u	765	763	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	0.000
C2	0.000	-0.668	0.000
C3	1.540	-0.811	0.000
C4	1.540	0.811	0.000
C5	-1.540	0.811	0.000
C6	-1.540	-0.811	0.000
H7	-1.995	-1.267	0.900
H8	-1.995	-1.267	-0.900
H9	-1.995	1.267	0.900
H10	-1.995	1.267	-0.900
H11	1.995	-1.267	0.900
H12	1.995	-1.267	-0.900
H13	1.995	1.267	0.900
H14	1.995	1.267	-0.900

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3352	2.1349	1.5463	1.5463	2.1349	2.9212	2.9212	2.2694	2.2694	2.9212	2.9212	2.2694	2.2694
C2	1.3352		1.5463	2.1349	2.1349	1.5463	2.2694	2.2694	2.9212	2.9212	2.2694	2.2694	2.9212	2.9212
C3	2.1349	1.5463		1.6227	3.4806	3.0791	3.6760	3.6760	4.1982	4.1982	1.1067	1.1067	2.3101	2.3101
C4	1.5463	2.1349	1.6227		3.0791	3.4806	4.1982	4.1982	3.6760	3.6760	2.3101	2.3101	1.1067	1.1067
C5	1.5463	2.1349	3.4806	3.0791		1.6227	2.3101	2.3101	1.1067	1.1067	4.1982	4.1982	3.6760	3.6760
C6	2.1349	1.5463	3.0791	3.4806	1.6227		1.1067	1.1067	2.3101	2.3101	3.6760	3.6760	4.1982	4.1982
H7	2.9212	2.2694	3.6760	4.1982	2.3101	1.1067		1.7994	2.5339	3.1078	3.9908	4.3777	4.7272	5.0581
H8	2.9212	2.2694	3.6760	4.1982	2.3101	1.1067	1.7994		3.1078	2.5339	4.3777	3.9908	5.0581	4.7272
H9	2.2694	2.9212	4.1982	3.6760	1.1067	2.3101	2.5339	3.1078		1.7994	4.7272	5.0581	3.9908	4.3777
H10	2.2694	2.9212	4.1982	3.6760	1.1067	2.3101	3.1078	2.5339	1.7994		5.0581	4.7272	4.3777	3.9908
H11	2.9212	2.2694	1.1067	2.3101	4.1982	3.6760	3.9908	4.3777	4.7272	5.0581		1.7994	2.5339	3.1078
H12	2.9212	2.2694	1.1067	2.3101	4.1982	3.6760	4.3777	3.9908	5.0581	4.7272	1.7994		3.1078	2.5339
H13	2.2694	2.9212	2.3101	1.1067	3.6760	4.1982	4.7272	5.0581	3.9908	4.3777	2.5339	3.1078		1.7994
H14	2.2694	2.9212	2.3101	1.1067	3.6760	4.1982	5.0581	4.7272	4.3777	3.9908	3.1078	2.5339	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.335	C1	C2	C6	95.335
C1	C4	C3	84.665	C1	C4	H13	116.639
C1	C4	H14	116.639	C1	C5	C6	84.665
C1	C5	H9	116.639	C1	C5	H10	116.639
C2	C1	C4	95.335	C2	C1	C5	95.335
C2	C3	C4	84.665	C2	C3	H11	116.639
C2	C3	H12	116.639	C2	C6	C5	84.665
C2	C6	H7	116.639	C2	C6	H8	116.639
C3	C2	C6	169.331	C3	C4	H13	114.308
C3	C4	H14	114.308	C4	C1	C5	169.331
C4	C3	H11	114.308	C4	C3	H12	114.308
C5	C6	H7	114.308	C5	C6	H8	114.308
C6	C5	H9	114.308	C6	C5	H10	114.308
H7	C6	H8	108.772	H9	C5	H10	108.772
H11	C3	H12	108.772	H13	C4	H14	108.772

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-0.645
2	C	-0.645
3	C	1.521
4	C	1.521
5	C	1.521
6	C	1.521
7	H	-0.599
8	H	-0.599
9	H	-0.599
10	H	-0.599
11	H	-0.599
12	H	-0.599
13	H	-0.599
14	H	-0.599

<r²>	152.663
(<r²>)^1/2	12.356

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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