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	hartrees
Energy at 0K	-233.196990
Energy at 298.15K	-233.205165
Nuclear repulsion energy	217.913673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2969	2946	0.00
2	A_g	1703	1690	0.00
3	A_g	1458	1446	0.00
4	A_g	1171	1162	0.00
5	A_g	834	827	0.00
6	A_g	640	636	0.00
7	A_u	3001	2977	0.00
8	A_u	1113	1104	0.00
9	A_u	978	970	0.00
10	A_u	210	208	0.00
11	B_1g	2959	2937	0.00
12	B_1g	1443	1432	0.00
13	B_1g	1240	1231	0.00
14	B_1g	1108	1099	0.00
15	B_1g	778	772	0.00
16	B_1u	3015	2992	133.91
17	B_1u	1056	1048	1.07
18	B_1u	803	797	0.01
19	B_1u	89	88	11.18
20	B_2g	3015	2992	0.00
21	B_2g	1020	1012	0.00
22	B_2g	737	731	0.00
23	B_2u	2962	2939	110.73
24	B_2u	1446	1434	0.99
25	B_2u	1185	1176	12.27
26	B_2u	881	874	0.54
27	B_2u	395	392	4.68
28	B_3g	3003	2979	0.00
29	B_3g	1134	1125	0.00
30	B_3g	1026	1018	0.00
31	B_3g	398	395	0.00
32	B_3u	2962	2939	187.06
33	B_3u	1457	1446	9.66
34	B_3u	1212	1203	0.38
35	B_3u	1166	1157	0.65
36	B_3u	771	765	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.665	0.000
C2	0.000	-0.665	0.000
C3	1.535	-0.811	0.000
C4	1.535	0.811	0.000
C5	-1.535	0.811	0.000
C6	-1.535	-0.811	0.000
H7	-1.993	-1.265	0.895
H8	-1.993	-1.265	-0.895
H9	-1.993	1.265	0.895
H10	-1.993	1.265	-0.895
H11	1.993	-1.265	0.895
H12	1.993	-1.265	-0.895
H13	1.993	1.265	0.895
H14	1.993	1.265	-0.895

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3308	2.1297	1.5421	1.5421	2.1297	2.9158	2.9158	2.2658	2.2658	2.9158	2.9158	2.2658	2.2658
C2	1.3308		1.5421	2.1297	2.1297	1.5421	2.2658	2.2658	2.9158	2.9158	2.2658	2.2658	2.9158	2.9158
C3	2.1297	1.5421		1.6212	3.4723	3.0706	3.6685	3.6685	4.1905	4.1905	1.1035	1.1035	2.3066	2.3066
C4	1.5421	2.1297	1.6212		3.0706	3.4723	4.1905	4.1905	3.6685	3.6685	2.3066	2.3066	1.1035	1.1035
C5	1.5421	2.1297	3.4723	3.0706		1.6212	2.3066	2.3066	1.1035	1.1035	4.1905	4.1905	3.6685	3.6685
C6	2.1297	1.5421	3.0706	3.4723	1.6212		1.1035	1.1035	2.3066	2.3066	3.6685	3.6685	4.1905	4.1905
H7	2.9158	2.2658	3.6685	4.1905	2.3066	1.1035		1.7903	2.5308	3.1000	3.9862	4.3698	4.7218	5.0498
H8	2.9158	2.2658	3.6685	4.1905	2.3066	1.1035	1.7903		3.1000	2.5308	4.3698	3.9862	5.0498	4.7218
H9	2.2658	2.9158	4.1905	3.6685	1.1035	2.3066	2.5308	3.1000		1.7903	4.7218	5.0498	3.9862	4.3698
H10	2.2658	2.9158	4.1905	3.6685	1.1035	2.3066	3.1000	2.5308	1.7903		5.0498	4.7218	4.3698	3.9862
H11	2.9158	2.2658	1.1035	2.3066	4.1905	3.6685	3.9862	4.3698	4.7218	5.0498		1.7903	2.5308	3.1000
H12	2.9158	2.2658	1.1035	2.3066	4.1905	3.6685	4.3698	3.9862	5.0498	4.7218	1.7903		3.1000	2.5308
H13	2.2658	2.9158	2.3066	1.1035	3.6685	4.1905	4.7218	5.0498	3.9862	4.3698	2.5308	3.1000		1.7903
H14	2.2658	2.9158	2.3066	1.1035	3.6685	4.1905	5.0498	4.7218	4.3698	3.9862	3.1000	2.5308	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.403	C1	C2	C6	95.403
C1	C4	C3	84.597	C1	C4	H13	116.862
C1	C4	H14	116.862	C1	C5	C6	84.597
C1	C5	H9	116.862	C1	C5	H10	116.862
C2	C1	C4	95.403	C2	C1	C5	95.403
C2	C3	C4	84.597	C2	C3	H11	116.862
C2	C3	H12	116.862	C2	C6	C5	84.597
C2	C6	H7	116.862	C2	C6	H8	116.862
C3	C2	C6	169.195	C3	C4	H13	114.341
C3	C4	H14	114.341	C4	C1	C5	169.195
C4	C3	H11	114.341	C4	C3	H12	114.341
C5	C6	H7	114.341	C5	C6	H8	114.341
C6	C5	H9	114.341	C6	C5	H10	114.341
H7	C6	H8	108.420	H9	C5	H10	108.420
H11	C3	H12	108.420	H13	C4	H14	108.420

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

using model chemistry: BLYP/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	0.102
2	C	0.102
3	C	-0.227
4	C	-0.227
5	C	-0.227
6	C	-0.227
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088
13	H	0.088
14	H	0.088

<r²>	151.255
(<r²>)^1/2	12.299

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

using model chemistry: BLYP/6-31G**

States and conformations

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