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	hartrees
Energy at 0K	-232.744971
Energy at 298.15K	-232.753079
HF Energy	-231.768649
Nuclear repulsion energy	219.750428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3094	2935	0.00
2	A_g	1708	1621	0.00
3	A_g	1497	1420	0.00
4	A_g	1213	1151	0.00
5	A_g	899	853	0.00
6	A_g	688	653	0.00
7	A_u	3146	2984	0.00
8	A_u	1148	1089	0.00
9	A_u	993	942	0.00
10	A_u	187	178	0.00
11	B_1g	3087	2929	0.00
12	B_1g	1477	1401	0.00
13	B_1g	1285	1219	0.00
14	B_1g	1135	1077	0.00
15	B_1g	794	754	0.00
16	B_1u	3160	2997	95.25
17	B_1u	1092	1036	2.33
18	B_1u	824	781	0.05
19	B_1u	52	49	14.98
20	B_2g	3161	2999	0.00
21	B_2g	1059	1004	0.00
22	B_2g	751	712	0.00
23	B_2u	3089	2930	78.02
24	B_2u	1480	1404	0.50
25	B_2u	1212	1150	15.01
26	B_2u	899	853	0.21
27	B_2u	388	368	7.42
28	B_3g	3147	2985	0.00
29	B_3g	1165	1105	0.00
30	B_3g	1010	959	0.00
31	B_3g	285	271	0.00
32	B_3u	3091	2932	136.55
33	B_3u	1499	1422	2.39
34	B_3u	1295	1228	1.15
35	B_3u	1202	1141	0.29
36	B_3u	841	798	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.665	0.000
C2	0.000	-0.665	0.000
C3	1.524	-0.800	0.000
C4	1.524	0.800	0.000
C5	-1.524	0.800	0.000
C6	-1.524	-0.800	0.000
H7	-1.973	-1.248	0.893
H8	-1.973	-1.248	-0.893
H9	-1.973	1.248	0.893
H10	-1.973	1.248	-0.893
H11	1.973	-1.248	0.893
H12	1.973	-1.248	-0.893
H13	1.973	1.248	0.893
H14	1.973	1.248	-0.893

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3292	2.1139	1.5305	1.5305	2.1139	2.8889	2.8889	2.2425	2.2425	2.8889	2.8889	2.2425	2.2425
C2	1.3292		1.5305	2.1139	2.1139	1.5305	2.2425	2.2425	2.8889	2.8889	2.2425	2.2425	2.8889	2.8889
C3	2.1139	1.5305		1.5997	3.4431	3.0490	3.6371	3.6371	4.1498	4.1498	1.0947	1.0947	2.2783	2.2783
C4	1.5305	2.1139	1.5997		3.0490	3.4431	4.1498	4.1498	3.6371	3.6371	2.2783	2.2783	1.0947	1.0947
C5	1.5305	2.1139	3.4431	3.0490		1.5997	2.2783	2.2783	1.0947	1.0947	4.1498	4.1498	3.6371	3.6371
C6	2.1139	1.5305	3.0490	3.4431	1.5997		1.0947	1.0947	2.2783	2.2783	3.6371	3.6371	4.1498	4.1498
H7	2.8889	2.2425	3.6371	4.1498	2.2783	1.0947		1.7853	2.4956	3.0684	3.9456	4.3307	4.6686	4.9983
H8	2.8889	2.2425	3.6371	4.1498	2.2783	1.0947	1.7853		3.0684	2.4956	4.3307	3.9456	4.9983	4.6686
H9	2.2425	2.8889	4.1498	3.6371	1.0947	2.2783	2.4956	3.0684		1.7853	4.6686	4.9983	3.9456	4.3307
H10	2.2425	2.8889	4.1498	3.6371	1.0947	2.2783	3.0684	2.4956	1.7853		4.9983	4.6686	4.3307	3.9456
H11	2.8889	2.2425	1.0947	2.2783	4.1498	3.6371	3.9456	4.3307	4.6686	4.9983		1.7853	2.4956	3.0684
H12	2.8889	2.2425	1.0947	2.2783	4.1498	3.6371	4.3307	3.9456	4.9983	4.6686	1.7853		3.0684	2.4956
H13	2.2425	2.8889	2.2783	1.0947	3.6371	4.1498	4.6686	4.9983	3.9456	4.3307	2.4956	3.0684		1.7853
H14	2.2425	2.8889	2.2783	1.0947	3.6371	4.1498	4.9983	4.6686	4.3307	3.9456	3.0684	2.4956	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.069	C1	C2	C6	95.069
C1	C4	C3	84.931	C1	C4	H13	116.365
C1	C4	H14	116.365	C1	C5	C6	84.931
C1	C5	H9	116.365	C1	C5	H10	116.365
C2	C1	C4	95.069	C2	C1	C5	95.069
C2	C3	C4	84.931	C2	C3	H11	116.365
C2	C3	H12	116.365	C2	C6	C5	84.931
C2	C6	H7	116.365	C2	C6	H8	116.365
C3	C2	C6	169.863	C3	C4	H13	114.153
C3	C4	H14	114.153	C4	C1	C5	169.863
C4	C3	H11	114.153	C4	C3	H12	114.153
C5	C6	H7	114.153	C5	C6	H8	114.153
C6	C5	H9	114.153	C6	C5	H10	114.153
H7	C6	H8	109.251	H9	C5	H10	109.251
H11	C3	H12	109.251	H13	C4	H14	109.251

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

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

States and conformations

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