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	hartrees
Energy at 0K	-37.319829
Energy at 298.15K	-37.328421
Nuclear repulsion energy	114.225805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3244	2924	0.00
2	A_g	1909	1721	0.00
3	A_g	1631	1470	0.00
4	A_g	1336	1205	0.00
5	A_g	936	844	0.00
6	A_g	710	640	0.00
7	A_u	3287	2963	0.00
8	A_u	1250	1127	0.00
9	A_u	1066	961	0.00
10	A_u	237	214	0.00
11	B_1g	3228	2910	0.00
12	B_1g	1610	1451	0.00
13	B_1g	1393	1256	0.00
14	B_1g	1247	1124	0.00
15	B_1g	877	790	0.00
16	B_1u	3310	2984	265.95
17	B_1u	1183	1066	5.61
18	B_1u	879	792	1.34
19	B_1u	138	125	33.42
20	B_2g	3310	2984	0.00
21	B_2g	1139	1027	0.00
22	B_2g	820	739	0.00
23	B_2u	3230	2912	182.32
24	B_2u	1613	1454	0.40
25	B_2u	1358	1224	25.67
26	B_2u	1023	922	1.78
27	B_2u	420	378	11.57
28	B_3g	3287	2963	0.00
29	B_3g	1274	1148	0.00
30	B_3g	1053	949	0.00
31	B_3g	300	271	0.00
32	B_3u	3238	2919	240.89
33	B_3u	1628	1468	1.20
34	B_3u	1345	1212	5.20
35	B_3u	1328	1197	0.20
36	B_3u	877	791	3.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.666	0.000
C2	0.000	-0.666	0.000
C3	1.549	-0.810	0.000
C4	1.549	0.810	0.000
C5	-1.549	0.810	0.000
C6	-1.549	-0.810	0.000
H7	-1.994	-1.258	0.886
H8	-1.994	-1.258	-0.886
H9	-1.994	1.258	0.886
H10	-1.994	1.258	-0.886
H11	1.994	-1.258	0.886
H12	1.994	-1.258	-0.886
H13	1.994	1.258	0.886
H14	1.994	1.258	-0.886

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3313	2.1393	1.5556	1.5556	2.1393	2.9090	2.9090	2.2613	2.2613	2.9090	2.9090	2.2613	2.2613
C2	1.3313		1.5556	2.1393	2.1393	1.5556	2.2613	2.2613	2.9090	2.9090	2.2613	2.2613	2.9090	2.9090
C3	2.1393	1.5556		1.6200	3.4957	3.0977	3.6798	3.6798	4.1971	4.1971	1.0882	1.0882	2.2932	2.2932
C4	1.5556	2.1393	1.6200		3.0977	3.4957	4.1971	4.1971	3.6798	3.6798	2.2932	2.2932	1.0882	1.0882
C5	1.5556	2.1393	3.4957	3.0977		1.6200	2.2932	2.2932	1.0882	1.0882	4.1971	4.1971	3.6798	3.6798
C6	2.1393	1.5556	3.0977	3.4957	1.6200		1.0882	1.0882	2.2932	2.2932	3.6798	3.6798	4.1971	4.1971
H7	2.9090	2.2613	3.6798	4.1971	2.2932	1.0882		1.7724	2.5152	3.0769	3.9889	4.3649	4.7157	5.0377
H8	2.9090	2.2613	3.6798	4.1971	2.2932	1.0882	1.7724		3.0769	2.5152	4.3649	3.9889	5.0377	4.7157
H9	2.2613	2.9090	4.1971	3.6798	1.0882	2.2932	2.5152	3.0769		1.7724	4.7157	5.0377	3.9889	4.3649
H10	2.2613	2.9090	4.1971	3.6798	1.0882	2.2932	3.0769	2.5152	1.7724		5.0377	4.7157	4.3649	3.9889
H11	2.9090	2.2613	1.0882	2.2932	4.1971	3.6798	3.9889	4.3649	4.7157	5.0377		1.7724	2.5152	3.0769
H12	2.9090	2.2613	1.0882	2.2932	4.1971	3.6798	4.3649	3.9889	5.0377	4.7157	1.7724		3.0769	2.5152
H13	2.2613	2.9090	2.2932	1.0882	3.6798	4.1971	4.7157	5.0377	3.9889	4.3649	2.5152	3.0769		1.7724
H14	2.2613	2.9090	2.2932	1.0882	3.6798	4.1971	5.0377	4.7157	4.3649	3.9889	3.0769	2.5152	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.323	C1	C2	C6	95.323
C1	C4	C3	84.677	C1	C4	H13	116.479
C1	C4	H14	116.479	C1	C5	C6	84.677
C1	C5	H9	116.479	C1	C5	H10	116.479
C2	C1	C4	95.323	C2	C1	C5	95.323
C2	C3	C4	84.677	C2	C3	H11	116.479
C2	C3	H12	116.479	C2	C6	C5	84.677
C2	C6	H7	116.479	C2	C6	H8	116.479
C3	C2	C6	169.354	C3	C4	H13	114.288
C3	C4	H14	114.288	C4	C1	C5	169.354
C4	C3	H11	114.288	C4	C3	H12	114.288
C5	C6	H7	114.288	C5	C6	H8	114.288
C6	C5	H9	114.288	C6	C5	H10	114.288
H7	C6	H8	109.045	H9	C5	H10	109.045
H11	C3	H12	109.045	H13	C4	H14	109.045

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

using model chemistry: HF/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	-0.372
2	C	-0.372
3	C	-0.035
4	C	-0.035
5	C	-0.035
6	C	-0.035
7	H	0.111
8	H	0.111
9	H	0.111
10	H	0.111
11	H	0.111
12	H	0.111
13	H	0.111
14	H	0.111

<r²>	126.121
(<r²>)^1/2	11.230

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

using model chemistry: HF/CEP-31G

States and conformations

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