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	hartrees
Energy at 0K	-38.585350
Energy at 298.15K	-38.593612
Nuclear repulsion energy	114.298587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3024	2931	0.00
2	A_g	1724	1671	0.00
3	A_g	1492	1447	0.00
4	A_g	1203	1166	0.00
5	A_g	860	834	0.00
6	A_g	655	635	0.00
7	A_u	3057	2964	0.00
8	A_u	1136	1101	0.00
9	A_u	991	961	0.00
10	A_u	213	206	0.00
11	B_1g	3013	2921	0.00
12	B_1g	1473	1428	0.00
13	B_1g	1269	1230	0.00
14	B_1g	1131	1096	0.00
15	B_1g	794	770	0.00
16	B_1u	3073	2979	176.49
17	B_1u	1078	1045	2.34
18	B_1u	813	788	0.08
19	B_1u	87	84	15.99
20	B_2g	3074	2980	0.00
21	B_2g	1042	1010	0.00
22	B_2g	746	723	0.00
23	B_2u	3015	2923	146.97
24	B_2u	1476	1431	0.25
25	B_2u	1210	1173	18.35
26	B_2u	904	877	0.87
27	B_2u	396	384	6.45
28	B_3g	3060	2966	0.00
29	B_3g	1160	1125	0.00
30	B_3g	1038	1006	0.00
31	B_3g	398	386	0.00
32	B_3u	3017	2925	233.40
33	B_3u	1493	1447	5.98
34	B_3u	1233	1195	1.25
35	B_3u	1197	1160	0.15
36	B_3u	800	776	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.663	0.000
C2	0.000	-0.663	0.000
C3	1.540	-0.810	0.000
C4	1.540	0.810	0.000
C5	-1.540	0.810	0.000
C6	-1.540	-0.810	0.000
H7	-1.992	-1.263	0.893
H8	-1.992	-1.263	-0.893
H9	-1.992	1.263	0.893
H10	-1.992	1.263	-0.893
H11	1.992	-1.263	0.893
H12	1.992	-1.263	-0.893
H13	1.992	1.263	0.893
H14	1.992	1.263	-0.893

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3268	2.1309	1.5465	1.5465	2.1309	2.9117	2.9117	2.2642	2.2642	2.9117	2.9117	2.2642	2.2642
C2	1.3268		1.5465	2.1309	2.1309	1.5465	2.2642	2.2642	2.9117	2.9117	2.2642	2.2642	2.9117	2.9117
C3	2.1309	1.5465		1.6197	3.4791	3.0791	3.6712	3.6712	4.1916	4.1916	1.0990	1.0990	2.3020	2.3020
C4	1.5465	2.1309	1.6197		3.0791	3.4791	4.1916	4.1916	3.6712	3.6712	2.3020	2.3020	1.0990	1.0990
C5	1.5465	2.1309	3.4791	3.0791		1.6197	2.3020	2.3020	1.0990	1.0990	4.1916	4.1916	3.6712	3.6712
C6	2.1309	1.5465	3.0791	3.4791	1.6197		1.0990	1.0990	2.3020	2.3020	3.6712	3.6712	4.1916	4.1916
H7	2.9117	2.2642	3.6712	4.1916	2.3020	1.0990		1.7859	2.5261	3.0936	3.9849	4.3667	4.7181	5.0447
H8	2.9117	2.2642	3.6712	4.1916	2.3020	1.0990	1.7859		3.0936	2.5261	4.3667	3.9849	5.0447	4.7181
H9	2.2642	2.9117	4.1916	3.6712	1.0990	2.3020	2.5261	3.0936		1.7859	4.7181	5.0447	3.9849	4.3667
H10	2.2642	2.9117	4.1916	3.6712	1.0990	2.3020	3.0936	2.5261	1.7859		5.0447	4.7181	4.3667	3.9849
H11	2.9117	2.2642	1.0990	2.3020	4.1916	3.6712	3.9849	4.3667	4.7181	5.0447		1.7859	2.5261	3.0936
H12	2.9117	2.2642	1.0990	2.3020	4.1916	3.6712	4.3667	3.9849	5.0447	4.7181	1.7859		3.0936	2.5261
H13	2.2642	2.9117	2.3020	1.0990	3.6712	4.1916	4.7181	5.0447	3.9849	4.3667	2.5261	3.0936		1.7859
H14	2.2642	2.9117	2.3020	1.0990	3.6712	4.1916	5.0447	4.7181	4.3667	3.9849	3.0936	2.5261	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.435	C1	C2	C6	95.435
C1	C4	C3	84.565	C1	C4	H13	116.697
C1	C4	H14	116.697	C1	C5	C6	84.565
C1	C5	H9	116.697	C1	C5	H10	116.697
C2	C1	C4	95.435	C2	C1	C5	95.435
C2	C3	C4	84.565	C2	C3	H11	116.697
C2	C3	H12	116.697	C2	C6	C5	84.565
C2	C6	H7	116.697	C2	C6	H8	116.697
C3	C2	C6	169.131	C3	C4	H13	114.353
C3	C4	H14	114.353	C4	C1	C5	169.131
C4	C3	H11	114.353	C4	C3	H12	114.353
C5	C6	H7	114.353	C5	C6	H8	114.353
C6	C5	H9	114.353	C6	C5	H10	114.353
H7	C6	H8	108.683	H9	C5	H10	108.683
H11	C3	H12	108.683	H13	C4	H14	108.683

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

using model chemistry: B3LYP/CEP-121G*

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	0.157
2	C	0.157
3	C	-0.389
4	C	-0.389
5	C	-0.389
6	C	-0.389
7	H	0.155
8	H	0.155
9	H	0.155
10	H	0.155
11	H	0.155
12	H	0.155
13	H	0.155
14	H	0.155

<r²>	125.679
(<r²>)^1/2	11.211

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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