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	hartrees
Energy at 0K	-232.631856
Energy at 298.15K	-232.639954
HF Energy	-231.768446
Nuclear repulsion energy	219.477526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3088	2934	0.00
2	A_g	1704	1619	0.00
3	A_g	1498	1423	0.00
4	A_g	1211	1151	0.00
5	A_g	895	851	0.00
6	A_g	685	651	0.00
7	A_u	3140	2984	0.00
8	A_u	1147	1090	0.00
9	A_u	993	944	0.00
10	A_u	187	177	0.00
11	B_1g	3081	2928	0.00
12	B_1g	1477	1404	0.00
13	B_1g	1279	1216	0.00
14	B_1g	1133	1076	0.00
15	B_1g	792	752	0.00
16	B_1u	3154	2997	96.71
17	B_1u	1090	1036	2.38
18	B_1u	824	783	0.06
19	B_1u	54	51	14.96
20	B_2g	3155	2998	0.00
21	B_2g	1057	1004	0.00
22	B_2g	752	714	0.00
23	B_2u	3083	2929	78.79
24	B_2u	1480	1406	0.39
25	B_2u	1211	1150	14.56
26	B_2u	896	851	0.20
27	B_2u	385	366	7.36
28	B_3g	3141	2985	0.00
29	B_3g	1164	1106	0.00
30	B_3g	1011	960	0.00
31	B_3g	283	269	0.00
32	B_3u	3085	2931	137.53
33	B_3u	1499	1425	2.64
34	B_3u	1289	1225	1.16
35	B_3u	1201	1141	0.23
36	B_3u	837	795	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.665	0.000
C2	0.000	-0.665	0.000
C3	1.527	-0.801	0.000
C4	1.527	0.801	0.000
C5	-1.527	0.801	0.000
C6	-1.527	-0.801	0.000
H7	-1.975	-1.249	0.893
H8	-1.975	-1.249	-0.893
H9	-1.975	1.249	0.893
H10	-1.975	1.249	-0.893
H11	1.975	-1.249	0.893
H12	1.975	-1.249	-0.893
H13	1.975	1.249	0.893
H14	1.975	1.249	-0.893

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3304	2.1168	1.5328	1.5328	2.1168	2.8919	2.8919	2.2449	2.2449	2.8919	2.8919	2.2449	2.2449
C2	1.3304		1.5328	2.1168	2.1168	1.5328	2.2449	2.2449	2.8919	2.8919	2.2449	2.2449	2.8919	2.8919
C3	2.1168	1.5328		1.6023	3.4483	3.0535	3.6415	3.6415	4.1549	4.1549	1.0952	1.0952	2.2808	2.2808
C4	1.5328	2.1168	1.6023		3.0535	3.4483	4.1549	4.1549	3.6415	3.6415	2.2808	2.2808	1.0952	1.0952
C5	1.5328	2.1168	3.4483	3.0535		1.6023	2.2808	2.2808	1.0952	1.0952	4.1549	4.1549	3.6415	3.6415
C6	2.1168	1.5328	3.0535	3.4483	1.6023		1.0952	1.0952	2.2808	2.2808	3.6415	3.6415	4.1549	4.1549
H7	2.8919	2.2449	3.6415	4.1549	2.2808	1.0952		1.7863	2.4982	3.0711	3.9501	4.3352	4.6738	5.0035
H8	2.8919	2.2449	3.6415	4.1549	2.2808	1.0952	1.7863		3.0711	2.4982	4.3352	3.9501	5.0035	4.6738
H9	2.2449	2.8919	4.1549	3.6415	1.0952	2.2808	2.4982	3.0711		1.7863	4.6738	5.0035	3.9501	4.3352
H10	2.2449	2.8919	4.1549	3.6415	1.0952	2.2808	3.0711	2.4982	1.7863		5.0035	4.6738	4.3352	3.9501
H11	2.8919	2.2449	1.0952	2.2808	4.1549	3.6415	3.9501	4.3352	4.6738	5.0035		1.7863	2.4982	3.0711
H12	2.8919	2.2449	1.0952	2.2808	4.1549	3.6415	4.3352	3.9501	5.0035	4.6738	1.7863		3.0711	2.4982
H13	2.2449	2.8919	2.2808	1.0952	3.6415	4.1549	4.6738	5.0035	3.9501	4.3352	2.4982	3.0711		1.7863
H14	2.2449	2.8919	2.2808	1.0952	3.6415	4.1549	5.0035	4.6738	4.3352	3.9501	3.0711	2.4982	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.088	C1	C2	C6	95.088
C1	C4	C3	84.912	C1	C4	H13	116.361
C1	C4	H14	116.361	C1	C5	C6	84.912
C1	C5	H9	116.361	C1	C5	H10	116.361
C2	C1	C4	95.088	C2	C1	C5	95.088
C2	C3	C4	84.912	C2	C3	H11	116.361
C2	C3	H12	116.361	C2	C6	C5	84.912
C2	C6	H7	116.361	C2	C6	H8	116.361
C3	C2	C6	169.823	C3	C4	H13	114.144
C3	C4	H14	114.144	C4	C1	C5	169.823
C4	C3	H11	114.144	C4	C3	H12	114.144
C5	C6	H7	114.144	C5	C6	H8	114.144
C6	C5	H9	114.144	C6	C5	H10	114.144
H7	C6	H8	109.283	H9	C5	H10	109.283
H11	C3	H12	109.283	H13	C4	H14	109.283

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

using model chemistry: MP2/6-311G**

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

using model chemistry: MP2/6-311G**

States and conformations

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