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	hartrees
Energy at 0K	-233.125113
Energy at 298.15K	-233.133345
Nuclear repulsion energy	216.477147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2982	2959	0.00
2	A_g	1687	1675	0.00
3	A_g	1484	1472	0.00
4	A_g	1177	1168	0.00
5	A_g	821	815	0.00
6	A_g	623	618	0.00
7	A_u	3015	2992	0.00
8	A_u	1120	1112	0.00
9	A_u	991	984	0.00
10	A_u	217	216	0.00
11	B_1g	2971	2948	0.00
12	B_1g	1475	1464	0.00
13	B_1g	1234	1224	0.00
14	B_1g	1104	1095	0.00
15	B_1g	786	780	0.00
16	B_1u	3032	3009	145.32
17	B_1u	1068	1060	0.66
18	B_1u	818	812	0.25
19	B_1u	109	108	14.13
20	B_2g	3032	3009	0.00
21	B_2g	1028	1020	0.00
22	B_2g	758	752	0.00
23	B_2u	2973	2950	107.89
24	B_2u	1477	1466	0.03
25	B_2u	1207	1197	18.26
26	B_2u	895	888	0.43
27	B_2u	378	375	5.96
28	B_3g	3017	2994	0.00
29	B_3g	1138	1129	0.00
30	B_3g	1046	1038	0.00
31	B_3g	411	408	0.00
32	B_3u	2975	2952	175.26
33	B_3u	1485	1474	3.84
34	B_3u	1211	1202	0.08
35	B_3u	1166	1157	0.01
36	B_3u	748	742	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.670	0.000
C2	0.000	-0.670	0.000
C3	1.547	-0.818	0.000
C4	1.547	0.818	0.000
C5	-1.547	0.818	0.000
C6	-1.547	-0.818	0.000
H7	-2.005	-1.270	0.897
H8	-2.005	-1.270	-0.897
H9	-2.005	1.270	0.897
H10	-2.005	1.270	-0.897
H11	2.005	-1.270	0.897
H12	2.005	-1.270	-0.897
H13	2.005	1.270	0.897
H14	2.005	1.270	-0.897

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3406	2.1469	1.5542	1.5542	2.1469	2.9308	2.9308	2.2766	2.2766	2.9308	2.9308	2.2766	2.2766
C2	1.3406		1.5542	2.1469	2.1469	1.5542	2.2766	2.2766	2.9308	2.9308	2.2766	2.2766	2.9308	2.9308
C3	2.1469	1.5542		1.6362	3.5003	3.0943	3.6910	3.6910	4.2168	4.2168	1.1039	1.1039	2.3186	2.3186
C4	1.5542	2.1469	1.6362		3.0943	3.5003	4.2168	4.2168	3.6910	3.6910	2.3186	2.3186	1.1039	1.1039
C5	1.5542	2.1469	3.5003	3.0943		1.6362	2.3186	2.3186	1.1039	1.1039	4.2168	4.2168	3.6910	3.6910
C6	2.1469	1.5542	3.0943	3.5003	1.6362		1.1039	1.1039	2.3186	2.3186	3.6910	3.6910	4.2168	4.2168
H7	2.9308	2.2766	3.6910	4.2168	2.3186	1.1039		1.7942	2.5409	3.1105	4.0090	4.3922	4.7464	5.0742
H8	2.9308	2.2766	3.6910	4.2168	2.3186	1.1039	1.7942		3.1105	2.5409	4.3922	4.0090	5.0742	4.7464
H9	2.2766	2.9308	4.2168	3.6910	1.1039	2.3186	2.5409	3.1105		1.7942	4.7464	5.0742	4.0090	4.3922
H10	2.2766	2.9308	4.2168	3.6910	1.1039	2.3186	3.1105	2.5409	1.7942		5.0742	4.7464	4.3922	4.0090
H11	2.9308	2.2766	1.1039	2.3186	4.2168	3.6910	4.0090	4.3922	4.7464	5.0742		1.7942	2.5409	3.1105
H12	2.9308	2.2766	1.1039	2.3186	4.2168	3.6910	4.3922	4.0090	5.0742	4.7464	1.7942		3.1105	2.5409
H13	2.2766	2.9308	2.3186	1.1039	3.6910	4.2168	4.7464	5.0742	4.0090	4.3922	2.5409	3.1105		1.7942
H14	2.2766	2.9308	2.3186	1.1039	3.6910	4.2168	5.0742	4.7464	4.3922	4.0090	3.1105	2.5409	1.7942

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.457	C1	C2	C6	95.457
C1	C4	C3	84.543	C1	C4	H13	116.833
C1	C4	H14	116.833	C1	C5	C6	84.543
C1	C5	H9	116.833	C1	C5	H10	116.833
C2	C1	C4	95.457	C2	C1	C5	95.457
C2	C3	C4	84.543	C2	C3	H11	116.833
C2	C3	H12	116.833	C2	C6	C5	84.543
C2	C6	H7	116.833	C2	C6	H8	116.833
C3	C2	C6	169.086	C3	C4	H13	114.189
C3	C4	H14	114.189	C4	C1	C5	169.086
C4	C3	H11	114.189	C4	C3	H12	114.189
C5	C6	H7	114.189	C5	C6	H8	114.189
C6	C5	H9	114.189	C6	C5	H10	114.189
H7	C6	H8	108.718	H9	C5	H10	108.718
H11	C3	H12	108.718	H13	C4	H14	108.718

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

using model chemistry: BLYP/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
1	C	0.050
2	C	0.050
3	C	-0.265
4	C	-0.265
5	C	-0.265
6	C	-0.265
7	H	0.120
8	H	0.120
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120
13	H	0.120
14	H	0.120

	x	y	z	Total
	0.000	0.001	0.001	0.002
CHELPG
AIM
ESP

<r²>	153.122
(<r²>)^1/2	12.374

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

using model chemistry: BLYP/6-31G

States and conformations

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