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	hartrees
Energy at 0K	-233.316593
Energy at 298.15K	-233.324963
Nuclear repulsion energy	219.570942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3057	2936	0.00
2	A_g	1774	1704	0.00
3	A_g	1515	1455	0.00
4	A_g	1222	1174	0.00
5	A_g	877	842	0.00
6	A_g	674	647	0.00
7	A_u	3089	2967	0.00
8	A_u	1158	1112	0.00
9	A_u	1015	974	0.00
10	A_u	217	209	0.00
11	B_1g	3047	2926	0.00
12	B_1g	1498	1438	0.00
13	B_1g	1301	1249	0.00
14	B_1g	1158	1112	0.00
15	B_1g	804	772	0.00
16	B_1u	3104	2981	128.67
17	B_1u	1100	1057	1.33
18	B_1u	831	798	0.01
19	B_1u	100	96	12.05
20	B_2g	3104	2981	0.00
21	B_2g	1059	1017	0.00
22	B_2g	764	733	0.00
23	B_2u	3050	2929	105.23
24	B_2u	1501	1441	0.38
25	B_2u	1235	1186	16.04
26	B_2u	919	883	0.87
27	B_2u	412	396	5.05
28	B_3g	3091	2969	0.00
29	B_3g	1179	1132	0.00
30	B_3g	1072	1029	0.00
31	B_3g	411	394	0.00
32	B_3u	3051	2930	171.38
33	B_3u	1515	1455	7.44
34	B_3u	1268	1217	1.38
35	B_3u	1217	1168	0.17
36	B_3u	818	785	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.660	0.000
C2	0.000	-0.660	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	-1.978	-1.256	0.890
H8	-1.978	-1.256	-0.890
H9	-1.978	1.256	0.890
H10	-1.978	1.256	-0.890
H11	1.978	-1.256	0.890
H12	1.978	-1.256	-0.890
H13	1.978	1.256	0.890
H14	1.978	1.256	-0.890

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3191	2.1127	1.5312	1.5312	2.1127	2.8937	2.8937	2.2497	2.2497	2.8937	2.8937	2.2497	2.2497
C2	1.3191		1.5312	2.1127	2.1127	1.5312	2.2497	2.2497	2.8937	2.8937	2.2497	2.2497	2.8937	2.8937
C3	2.1127	1.5312		1.6064	3.4462	3.0489	3.6422	3.6422	4.1593	4.1593	1.0968	1.0968	2.2884	2.2884
C4	1.5312	2.1127	1.6064		3.0489	3.4462	4.1593	4.1593	3.6422	3.6422	2.2884	2.2884	1.0968	1.0968
C5	1.5312	2.1127	3.4462	3.0489		1.6064	2.2884	2.2884	1.0968	1.0968	4.1593	4.1593	3.6422	3.6422
C6	2.1127	1.5312	3.0489	3.4462	1.6064		1.0968	1.0968	2.2884	2.2884	3.6422	3.6422	4.1593	4.1593
H7	2.8937	2.2497	3.6422	4.1593	2.2884	1.0968		1.7804	2.5110	3.0782	3.9565	4.3386	4.6860	5.0129
H8	2.8937	2.2497	3.6422	4.1593	2.2884	1.0968	1.7804		3.0782	2.5110	4.3386	3.9565	5.0129	4.6860
H9	2.2497	2.8937	4.1593	3.6422	1.0968	2.2884	2.5110	3.0782		1.7804	4.6860	5.0129	3.9565	4.3386
H10	2.2497	2.8937	4.1593	3.6422	1.0968	2.2884	3.0782	2.5110	1.7804		5.0129	4.6860	4.3386	3.9565
H11	2.8937	2.2497	1.0968	2.2884	4.1593	3.6422	3.9565	4.3386	4.6860	5.0129		1.7804	2.5110	3.0782
H12	2.8937	2.2497	1.0968	2.2884	4.1593	3.6422	4.3386	3.9565	5.0129	4.6860	1.7804		3.0782	2.5110
H13	2.2497	2.8937	2.2884	1.0968	3.6422	4.1593	4.6860	5.0129	3.9565	4.3386	2.5110	3.0782		1.7804
H14	2.2497	2.8937	2.2884	1.0968	3.6422	4.1593	5.0129	4.6860	4.3386	3.9565	3.0782	2.5110	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.382	C1	C2	C6	95.382
C1	C4	C3	84.618	C1	C4	H13	116.783
C1	C4	H14	116.783	C1	C5	C6	84.618
C1	C5	H9	116.783	C1	C5	H10	116.783
C2	C1	C4	95.382	C2	C1	C5	95.382
C2	C3	C4	84.618	C2	C3	H11	116.783
C2	C3	H12	116.783	C2	C6	C5	84.618
C2	C6	H7	116.783	C2	C6	H8	116.783
C3	C2	C6	169.235	C3	C4	H13	114.355
C3	C4	H14	114.355	C4	C1	C5	169.235
C4	C3	H11	114.355	C4	C3	H12	114.355
C5	C6	H7	114.355	C5	C6	H8	114.355
C6	C5	H9	114.355	C6	C5	H10	114.355
H7	C6	H8	108.511	H9	C5	H10	108.511
H11	C3	H12	108.511	H13	C4	H14	108.511

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

using model chemistry: B3LYP/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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Number	Element	Mulliken	CHELPG	ESP
1	C	0.110	-0.039	-0.158
2	C	0.110	0.028	0.073
3	C	-0.343	0.028	0.073
4	C	-0.343	-0.039	-0.158
5	C	-0.343	0.028	0.073
6	C	-0.343	0.028	0.073
7	H	0.144	-0.039	-0.162
8	H	0.144	0.028	0.074
9	H	0.144	0.028	0.074
10	H	0.144	-0.035	0.026
11	H	0.144	-0.035	0.026
12	H	0.144	-0.039	-0.161
13	H	0.144	0.028	0.074
14	H	0.144	0.028	0.074

<r²>	149.265
(<r²>)^1/2	12.217

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

using model chemistry: B3LYP/6-31G*

States and conformations

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