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	hartrees
Energy at 0K	-231.766537
Energy at 298.15K	-231.774949
HF Energy	-231.766537
Nuclear repulsion energy	217.978253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3107	2993	0.00
2	A_g	1742	1678	0.00
3	A_g	1519	1463	0.00
4	A_g	1206	1162	0.00
5	A_g	860	828	0.00
6	A_g	647	623	0.00
7	A_u	3158	3042	0.00
8	A_u	1162	1119	0.00
9	A_u	993	957	0.00
10	A_u	215	207	0.00
11	B_1g	3098	2984	0.00
12	B_1g	1501	1446	0.00
13	B_1g	1263	1216	0.00
14	B_1g	1143	1101	0.00
15	B_1g	831	801	0.00
16	B_1u	3174	3057	59.46
17	B_1u	1124	1083	0.35
18	B_1u	817	787	1.21
19	B_1u	136	131	20.88
20	B_2g	3174	3057	0.00
21	B_2g	1085	1045	0.00
22	B_2g	741	714	0.00
23	B_2u	3099	2985	57.77
24	B_2u	1504	1448	1.41
25	B_2u	1236	1190	37.92
26	B_2u	947	913	0.05
27	B_2u	390	376	9.20
28	B_3g	3160	3044	0.00
29	B_3g	1196	1153	0.00
30	B_3g	1050	1012	0.00
31	B_3g	410	395	0.00
32	B_3u	3104	2990	91.02
33	B_3u	1519	1463	0.28
34	B_3u	1251	1205	1.11
35	B_3u	1194	1150	3.01
36	B_3u	789	760	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.665	0.000
C2	0.000	-0.665	0.000
C3	1.537	-0.811	0.000
C4	1.537	0.811	0.000
C5	-1.537	0.811	0.000
C6	-1.537	-0.811	0.000
H7	-1.981	-1.257	0.896
H8	-1.981	-1.257	-0.896
H9	-1.981	1.257	0.896
H10	-1.981	1.257	-0.896
H11	1.981	-1.257	0.896
H12	1.981	-1.257	-0.896
H13	1.981	1.257	0.896
H14	1.981	1.257	-0.896

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3291	2.1311	1.5444	1.5444	2.1311	2.9015	2.9015	2.2534	2.2534	2.9015	2.9015	2.2534	2.2534
C2	1.3291		1.5444	2.1311	2.1311	1.5444	2.2534	2.2534	2.9015	2.9015	2.2534	2.2534	2.9015	2.9015
C3	2.1311	1.5444		1.6225	3.4767	3.0748	3.6578	3.6578	4.1783	4.1783	1.0948	1.0948	2.2972	2.2972
C4	1.5444	2.1311	1.6225		3.0748	3.4767	4.1783	4.1783	3.6578	3.6578	2.2972	2.2972	1.0948	1.0948
C5	1.5444	2.1311	3.4767	3.0748		1.6225	2.2972	2.2972	1.0948	1.0948	4.1783	4.1783	3.6578	3.6578
C6	2.1311	1.5444	3.0748	3.4767	1.6225		1.0948	1.0948	2.2972	2.2972	3.6578	3.6578	4.1783	4.1783
H7	2.9015	2.2534	3.6578	4.1783	2.2972	1.0948		1.7927	2.5137	3.0875	3.9616	4.3484	4.6918	5.0226
H8	2.9015	2.2534	3.6578	4.1783	2.2972	1.0948	1.7927		3.0875	2.5137	4.3484	3.9616	5.0226	4.6918
H9	2.2534	2.9015	4.1783	3.6578	1.0948	2.2972	2.5137	3.0875		1.7927	4.6918	5.0226	3.9616	4.3484
H10	2.2534	2.9015	4.1783	3.6578	1.0948	2.2972	3.0875	2.5137	1.7927		5.0226	4.6918	4.3484	3.9616
H11	2.9015	2.2534	1.0948	2.2972	4.1783	3.6578	3.9616	4.3484	4.6918	5.0226		1.7927	2.5137	3.0875
H12	2.9015	2.2534	1.0948	2.2972	4.1783	3.6578	4.3484	3.9616	5.0226	4.6918	1.7927		3.0875	2.5137
H13	2.2534	2.9015	2.2972	1.0948	3.6578	4.1783	4.6918	5.0226	3.9616	4.3484	2.5137	3.0875		1.7927
H14	2.2534	2.9015	2.2972	1.0948	3.6578	4.1783	5.0226	4.6918	4.3484	3.9616	3.0875	2.5137	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.451	C1	C2	C6	95.451
C1	C4	C3	84.549	C1	C4	H13	116.221
C1	C4	H14	116.221	C1	C5	C6	84.549
C1	C5	H9	116.221	C1	C5	H10	116.221
C2	C1	C4	95.451	C2	C1	C5	95.451
C2	C3	C4	84.549	C2	C3	H11	116.221
C2	C3	H12	116.221	C2	C6	C5	84.549
C2	C6	H7	116.221	C2	C6	H8	116.221
C3	C2	C6	169.098	C3	C4	H13	114.016
C3	C4	H14	114.016	C4	C1	C5	169.098
C4	C3	H11	114.016	C4	C3	H12	114.016
C5	C6	H7	114.016	C5	C6	H8	114.016
C6	C5	H9	114.016	C6	C5	H10	114.016
H7	C6	H8	109.917	H9	C5	H10	109.917
H11	C3	H12	109.917	H13	C4	H14	109.917

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

using model chemistry: HSEh1PBE/3-21G

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	0.005
2	C	0.005
3	C	-0.456
4	C	-0.456
5	C	-0.456
6	C	-0.456
7	H	0.227
8	H	0.227
9	H	0.227
10	H	0.227
11	H	0.227
12	H	0.227
13	H	0.227
14	H	0.227

<r²>	150.947
(<r²>)^1/2	12.286

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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