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	hartrees
Energy at 0K	-233.390891
Energy at 298.15K	-233.399227
HF Energy	-233.390891
Nuclear repulsion energy	219.920171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3044	2939	0.00
2	A_g	1754	1694	0.00
3	A_g	1488	1436	0.00
4	A_g	1202	1161	0.00
5	A_g	862	832	0.00
6	A_g	661	638	0.00
7	A_u	3076	2970	0.00
8	A_u	1144	1105	0.00
9	A_u	998	964	0.00
10	A_u	219	211	0.00
11	B_1g	3036	2931	0.00
12	B_1g	1470	1419	0.00
13	B_1g	1277	1233	0.00
14	B_1g	1144	1104	0.00
15	B_1g	806	778	0.00
16	B_1u	3090	2983	108.12
17	B_1u	1089	1051	2.90
18	B_1u	822	793	0.00
19	B_1u	82	80	16.33
20	B_2g	3091	2984	0.00
21	B_2g	1051	1014	0.00
22	B_2g	755	729	0.00
23	B_2u	3038	2933	105.29
24	B_2u	1474	1423	0.25
25	B_2u	1223	1180	20.67
26	B_2u	915	883	0.52
27	B_2u	398	384	7.75
28	B_3g	3078	2972	0.00
29	B_3g	1166	1126	0.00
30	B_3g	1059	1022	0.00
31	B_3g	412	398	0.00
32	B_3u	3039	2934	174.40
33	B_3u	1488	1437	2.00
34	B_3u	1245	1202	0.98
35	B_3u	1197	1155	0.36
36	B_3u	800	773	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.657	0.000
C2	0.000	-0.657	0.000
C3	1.524	-0.803	0.000
C4	1.524	0.803	0.000
C5	-1.524	0.803	0.000
C6	-1.524	-0.803	0.000
H7	-1.972	-1.254	0.888
H8	-1.972	-1.254	-0.888
H9	-1.972	1.254	0.888
H10	-1.972	1.254	-0.888
H11	1.972	-1.254	0.888
H12	1.972	-1.254	-0.888
H13	1.972	1.254	0.888
H14	1.972	1.254	-0.888

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3140	2.1103	1.5307	1.5307	2.1103	2.8863	2.8863	2.2440	2.2440	2.8863	2.8863	2.2440	2.2440
C2	1.3140		1.5307	2.1103	2.1103	1.5307	2.2440	2.2440	2.8863	2.8863	2.2440	2.2440	2.8863	2.8863
C3	2.1103	1.5307		1.6062	3.4448	3.0475	3.6352	3.6352	4.1525	4.1525	1.0924	1.0924	2.2850	2.2850
C4	1.5307	2.1103	1.6062		3.0475	3.4448	4.1525	4.1525	3.6352	3.6352	2.2850	2.2850	1.0924	1.0924
C5	1.5307	2.1103	3.4448	3.0475		1.6062	2.2850	2.2850	1.0924	1.0924	4.1525	4.1525	3.6352	3.6352
C6	2.1103	1.5307	3.0475	3.4448	1.6062		1.0924	1.0924	2.2850	2.2850	3.6352	3.6352	4.1525	4.1525
H7	2.8863	2.2440	3.6352	4.1525	2.2850	1.0924		1.7763	2.5077	3.0731	3.9448	4.3263	4.6744	5.0006
H8	2.8863	2.2440	3.6352	4.1525	2.2850	1.0924	1.7763		3.0731	2.5077	4.3263	3.9448	5.0006	4.6744
H9	2.2440	2.8863	4.1525	3.6352	1.0924	2.2850	2.5077	3.0731		1.7763	4.6744	5.0006	3.9448	4.3263
H10	2.2440	2.8863	4.1525	3.6352	1.0924	2.2850	3.0731	2.5077	1.7763		5.0006	4.6744	4.3263	3.9448
H11	2.8863	2.2440	1.0924	2.2850	4.1525	3.6352	3.9448	4.3263	4.6744	5.0006		1.7763	2.5077	3.0731
H12	2.8863	2.2440	1.0924	2.2850	4.1525	3.6352	4.3263	3.9448	5.0006	4.6744	1.7763		3.0731	2.5077
H13	2.2440	2.8863	2.2850	1.0924	3.6352	4.1525	4.6744	5.0006	3.9448	4.3263	2.5077	3.0731		1.7763
H14	2.2440	2.8863	2.2850	1.0924	3.6352	4.1525	5.0006	4.6744	4.3263	3.9448	3.0731	2.5077	1.7763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.477	C1	C2	C6	95.477
C1	C4	C3	84.523	C1	C4	H13	116.630
C1	C4	H14	116.630	C1	C5	C6	84.523
C1	C5	H9	116.630	C1	C5	H10	116.630
C2	C1	C4	95.477	C2	C1	C5	95.477
C2	C3	C4	84.523	C2	C3	H11	116.630
C2	C3	H12	116.630	C2	C6	C5	84.523
C2	C6	H7	116.630	C2	C6	H8	116.630
C3	C2	C6	169.046	C3	C4	H13	114.372
C3	C4	H14	114.372	C4	C1	C5	169.046
C4	C3	H11	114.372	C4	C3	H12	114.372
C5	C6	H7	114.372	C5	C6	H8	114.372
C6	C5	H9	114.372	C6	C5	H10	114.372
H7	C6	H8	108.787	H9	C5	H10	108.787
H11	C3	H12	108.787	H13	C4	H14	108.787

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

using model chemistry: B3LYP/TZVP

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	0.040
2	C	0.040
3	C	-0.269
4	C	-0.269
5	C	-0.269
6	C	-0.269
7	H	0.125
8	H	0.125
9	H	0.125
10	H	0.125
11	H	0.125
12	H	0.125
13	H	0.125
14	H	0.125

<r²>	149.383
(<r²>)^1/2	12.222

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

using model chemistry: B3LYP/TZVP

States and conformations

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