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	hartrees
Energy at 0K	-37.334802
Energy at 298.15K	-37.343647
Nuclear repulsion energy	114.656929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3186	2907	0.00
2	A_g	1880	1716	0.00
3	A_g	1624	1482	0.00
4	A_g	1331	1214	0.00
5	A_g	933	851	0.00
6	A_g	703	642	0.00
7	A_u	3228	2946	0.00
8	A_u	1251	1142	0.00
9	A_u	1094	998	0.00
10	A_u	241	220	0.00
11	B_1g	3168	2891	0.00
12	B_1g	1605	1465	0.00
13	B_1g	1389	1267	0.00
14	B_1g	1245	1136	0.00
15	B_1g	879	802	0.00
16	B_1u	3249	2964	208.44
17	B_1u	1188	1084	6.59
18	B_1u	884	807	0.00
19	B_1u	153	140	25.98
20	B_2g	3249	2964	0.00
21	B_2g	1138	1038	0.00
22	B_2g	826	754	0.00
23	B_2u	3170	2893	155.22
24	B_2u	1607	1467	0.27
25	B_2u	1350	1232	21.21
26	B_2u	1025	935	0.79
27	B_2u	422	385	10.60
28	B_3g	3231	2948	0.00
29	B_3g	1269	1158	0.00
30	B_3g	1168	1066	0.00
31	B_3g	449	410	0.00
32	B_3u	3181	2903	204.55
33	B_3u	1622	1480	0.62
34	B_3u	1341	1224	5.66
35	B_3u	1321	1206	0.01
36	B_3u	872	796	4.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.660	0.000
C2	0.000	-0.660	0.000
C3	1.542	-0.809	0.000
C4	1.542	0.809	0.000
C5	-1.542	0.809	0.000
C6	-1.542	-0.809	0.000
H7	-1.985	-1.256	0.884
H8	-1.985	-1.256	-0.884
H9	-1.985	1.256	0.884
H10	-1.985	1.256	-0.884
H11	1.985	-1.256	0.884
H12	1.985	-1.256	-0.884
H13	1.985	1.256	0.884
H14	1.985	1.256	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3194	2.1291	1.5489	1.5489	2.1291	2.8973	2.8973	2.2538	2.2538	2.8973	2.8973	2.2538	2.2538
C2	1.3194		1.5489	2.1291	2.1291	1.5489	2.2538	2.2538	2.8973	2.8973	2.2538	2.2538	2.8973	2.8973
C3	2.1291	1.5489		1.6172	3.4819	3.0835	3.6638	3.6638	4.1817	4.1817	1.0858	1.0858	2.2895	2.2895
C4	1.5489	2.1291	1.6172		3.0835	3.4819	4.1817	4.1817	3.6638	3.6638	2.2895	2.2895	1.0858	1.0858
C5	1.5489	2.1291	3.4819	3.0835		1.6172	2.2895	2.2895	1.0858	1.0858	4.1817	4.1817	3.6638	3.6638
C6	2.1291	1.5489	3.0835	3.4819	1.6172		1.0858	1.0858	2.2895	2.2895	3.6638	3.6638	4.1817	4.1817
H7	2.8973	2.2538	3.6638	4.1817	2.2895	1.0858		1.7683	2.5124	3.0722	3.9710	4.3469	4.6990	5.0207
H8	2.8973	2.2538	3.6638	4.1817	2.2895	1.0858	1.7683		3.0722	2.5124	4.3469	3.9710	5.0207	4.6990
H9	2.2538	2.8973	4.1817	3.6638	1.0858	2.2895	2.5124	3.0722		1.7683	4.6990	5.0207	3.9710	4.3469
H10	2.2538	2.8973	4.1817	3.6638	1.0858	2.2895	3.0722	2.5124	1.7683		5.0207	4.6990	4.3469	3.9710
H11	2.8973	2.2538	1.0858	2.2895	4.1817	3.6638	3.9710	4.3469	4.6990	5.0207		1.7683	2.5124	3.0722
H12	2.8973	2.2538	1.0858	2.2895	4.1817	3.6638	4.3469	3.9710	5.0207	4.6990	1.7683		3.0722	2.5124
H13	2.2538	2.8973	2.2895	1.0858	3.6638	4.1817	4.6990	5.0207	3.9710	4.3469	2.5124	3.0722		1.7683
H14	2.2538	2.8973	2.2895	1.0858	3.6638	4.1817	5.0207	4.6990	4.3469	3.9710	3.0722	2.5124	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.516	C1	C2	C6	95.516
C1	C4	C3	84.484	C1	C4	H13	116.513
C1	C4	H14	116.513	C1	C5	C6	84.484
C1	C5	H9	116.513	C1	C5	H10	116.513
C2	C1	C4	95.516	C2	C1	C5	95.516
C2	C3	C4	84.484	C2	C3	H11	116.513
C2	C3	H12	116.513	C2	C6	C5	84.484
C2	C6	H7	116.513	C2	C6	H8	116.513
C3	C2	C6	168.968	C3	C4	H13	114.344
C3	C4	H14	114.344	C4	C1	C5	168.968
C4	C3	H11	114.344	C4	C3	H12	114.344
C5	C6	H7	114.344	C5	C6	H8	114.344
C6	C5	H9	114.344	C6	C5	H10	114.344
H7	C6	H8	109.033	H9	C5	H10	109.033
H11	C3	H12	109.033	H13	C4	H14	109.033

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

using model chemistry: HF/CEP-121G

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	0.029
2	C	0.029
3	C	-0.281
4	C	-0.281
5	C	-0.281
6	C	-0.281
7	H	0.133
8	H	0.133
9	H	0.133
10	H	0.133
11	H	0.133
12	H	0.133
13	H	0.133
14	H	0.133

<r²>	125.472
(<r²>)^1/2	11.201

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

using model chemistry: HF/CEP-121G

States and conformations

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