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	hartrees
Energy at 0K	-232.158185
Energy at 298.15K	-232.166356
HF Energy	-231.606879
Nuclear repulsion energy	216.275749

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3082	2929	0.00
2	A_g	1703	1618	0.00
3	A_g	1553	1476	0.00
4	A_g	1234	1172	0.00
5	A_g	845	803	0.00
6	A_g	638	606	0.00
7	A_u	3129	2973	0.00
8	A_u	1159	1101	0.00
9	A_u	1022	971	0.00
10	A_u	210	200	0.00
11	B_1g	3073	2919	0.00
12	B_1g	1540	1463	0.00
13	B_1g	1259	1196	0.00
14	B_1g	1122	1066	0.00
15	B_1g	801	761	0.00
16	B_1u	3146	2989	115.01
17	B_1u	1108	1053	1.20
18	B_1u	853	810	0.12
19	B_1u	104	98	15.95
20	B_2g	3146	2989	0.00
21	B_2g	1062	1009	0.00
22	B_2g	795	755	0.00
23	B_2u	3074	2920	76.07
24	B_2u	1542	1465	0.01
25	B_2u	1252	1190	13.37
26	B_2u	913	867	0.15
27	B_2u	321	305	7.52
28	B_3g	3131	2974	0.00
29	B_3g	1173	1114	0.00
30	B_3g	1054	1001	0.00
31	B_3g	326	310	0.00
32	B_3u	3079	2925	115.85
33	B_3u	1553	1475	2.38
34	B_3u	1246	1183	0.24
35	B_3u	1216	1155	0.00
36	B_3u	763	725	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.672	0.000
C2	0.000	-0.672	0.000
C3	1.551	-0.820	0.000
C4	1.551	0.820	0.000
C5	-1.551	0.820	0.000
C6	-1.551	-0.820	0.000
H7	-2.005	-1.267	0.895
H8	-2.005	-1.267	-0.895
H9	-2.005	1.267	0.895
H10	-2.005	1.267	-0.895
H11	2.005	-1.267	0.895
H12	2.005	-1.267	-0.895
H13	2.005	1.267	0.895
H14	2.005	1.267	-0.895

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3449	2.1520	1.5578	1.5578	2.1520	2.9292	2.9292	2.2745	2.2745	2.9292	2.9292	2.2745	2.2745
C2	1.3449		1.5578	2.1520	2.1520	1.5578	2.2745	2.2745	2.9292	2.9292	2.2745	2.2745	2.9292	2.9292
C3	2.1520	1.5578		1.6393	3.5082	3.1016	3.6935	3.6935	4.2185	4.2185	1.0988	1.0988	2.3153	2.3153
C4	1.5578	2.1520	1.6393		3.1016	3.5082	4.2185	4.2185	3.6935	3.6935	2.3153	2.3153	1.0988	1.0988
C5	1.5578	2.1520	3.5082	3.1016		1.6393	2.3153	2.3153	1.0988	1.0988	4.2185	4.2185	3.6935	3.6935
C6	2.1520	1.5578	3.1016	3.5082	1.6393		1.0988	1.0988	2.3153	2.3153	3.6935	3.6935	4.2185	4.2185
H7	2.9292	2.2745	3.6935	4.2185	2.3153	1.0988		1.7906	2.5336	3.1025	4.0091	4.3908	4.7426	5.0694
H8	2.9292	2.2745	3.6935	4.2185	2.3153	1.0988	1.7906		3.1025	2.5336	4.3908	4.0091	5.0694	4.7426
H9	2.2745	2.9292	4.2185	3.6935	1.0988	2.3153	2.5336	3.1025		1.7906	4.7426	5.0694	4.0091	4.3908
H10	2.2745	2.9292	4.2185	3.6935	1.0988	2.3153	3.1025	2.5336	1.7906		5.0694	4.7426	4.3908	4.0091
H11	2.9292	2.2745	1.0988	2.3153	4.2185	3.6935	4.0091	4.3908	4.7426	5.0694		1.7906	2.5336	3.1025
H12	2.9292	2.2745	1.0988	2.3153	4.2185	3.6935	4.3908	4.0091	5.0694	4.7426	1.7906		3.1025	2.5336
H13	2.2745	2.9292	2.3153	1.0988	3.6935	4.2185	4.7426	5.0694	4.0091	4.3908	2.5336	3.1025		1.7906
H14	2.2745	2.9292	2.3153	1.0988	3.6935	4.2185	5.0694	4.7426	4.3908	4.0091	3.1025	2.5336	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.423	C1	C2	C6	95.423
C1	C4	C3	84.577	C1	C4	H13	116.716
C1	C4	H14	116.716	C1	C5	C6	84.577
C1	C5	H9	116.716	C1	C5	H10	116.716
C2	C1	C4	95.423	C2	C1	C5	95.423
C2	C3	C4	84.577	C2	C3	H11	116.716
C2	C3	H12	116.716	C2	C6	C5	84.577
C2	C6	H7	116.716	C2	C6	H8	116.716
C3	C2	C6	169.153	C3	C4	H13	114.011
C3	C4	H14	114.011	C4	C1	C5	169.153
C4	C3	H11	114.011	C4	C3	H12	114.011
C5	C6	H7	114.011	C5	C6	H8	114.011
C6	C5	H9	114.011	C6	C5	H10	114.011
H7	C6	H8	109.134	H9	C5	H10	109.134
H11	C3	H12	109.134	H13	C4	H14	109.134

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H8 (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: MP2=FULL/6-31G

States and conformations

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