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	hartrees
Energy at 0K	-233.239164
Energy at 298.15K	-233.247340
Nuclear repulsion energy	217.978975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2958	2951	0.00
2	A_g	1683	1679	0.00
3	A_g	1458	1455	0.00
4	A_g	1165	1162	0.00
5	A_g	832	830	0.00
6	A_g	634	633	0.00
7	A_u	2985	2978	0.00
8	A_u	1116	1113	0.00
9	A_u	977	975	0.00
10	A_u	214	213	0.00
11	B_1g	2949	2941	0.00
12	B_1g	1445	1441	0.00
13	B_1g	1230	1227	0.00
14	B_1g	1104	1101	0.00
15	B_1g	782	780	0.00
16	B_1u	3001	2993	161.33
17	B_1u	1061	1059	1.04
18	B_1u	804	802	0.02
19	B_1u	84	83	13.28
20	B_2g	3001	2994	0.00
21	B_2g	1027	1024	0.00
22	B_2g	739	737	0.00
23	B_2u	2951	2944	128.25
24	B_2u	1448	1444	0.01
25	B_2u	1183	1180	19.37
26	B_2u	884	881	0.62
27	B_2u	387	386	6.30
28	B_3g	2987	2980	0.00
29	B_3g	1140	1137	0.00
30	B_3g	1028	1025	0.00
31	B_3g	403	402	0.00
32	B_3u	2952	2945	211.71
33	B_3u	1460	1456	3.11
34	B_3u	1201	1198	0.68
35	B_3u	1158	1156	0.08
36	B_3u	769	767	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.664	0.000
C2	0.000	-0.664	0.000
C3	1.537	-0.810	0.000
C4	1.537	0.810	0.000
C5	-1.537	0.810	0.000
C6	-1.537	-0.810	0.000
H7	-1.992	-1.264	0.894
H8	-1.992	-1.264	-0.894
H9	-1.992	1.264	0.894
H10	-1.992	1.264	-0.894
H11	1.992	-1.264	0.894
H12	1.992	-1.264	-0.894
H13	1.992	1.264	0.894
H14	1.992	1.264	-0.894

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3276	2.1292	1.5438	1.5438	2.1292	2.9130	2.9130	2.2645	2.2645	2.9130	2.9130	2.2645	2.2645
C2	1.3276		1.5438	2.1292	2.1292	1.5438	2.2645	2.2645	2.9130	2.9130	2.2645	2.2645	2.9130	2.9130
C3	2.1292	1.5438		1.6197	3.4744	3.0738	3.6686	3.6686	4.1899	4.1899	1.1014	1.1014	2.3042	2.3042
C4	1.5438	2.1292	1.6197		3.0738	3.4744	4.1899	4.1899	3.6686	3.6686	2.3042	2.3042	1.1014	1.1014
C5	1.5438	2.1292	3.4744	3.0738		1.6197	2.3042	2.3042	1.1014	1.1014	4.1899	4.1899	3.6686	3.6686
C6	2.1292	1.5438	3.0738	3.4744	1.6197		1.1014	1.1014	2.3042	2.3042	3.6686	3.6686	4.1899	4.1899
H7	2.9130	2.2645	3.6686	4.1899	2.3042	1.1014		1.7881	2.5289	3.0972	3.9840	4.3668	4.7188	5.0463
H8	2.9130	2.2645	3.6686	4.1899	2.3042	1.1014	1.7881		3.0972	2.5289	4.3668	3.9840	5.0463	4.7188
H9	2.2645	2.9130	4.1899	3.6686	1.1014	2.3042	2.5289	3.0972		1.7881	4.7188	5.0463	3.9840	4.3668
H10	2.2645	2.9130	4.1899	3.6686	1.1014	2.3042	3.0972	2.5289	1.7881		5.0463	4.7188	4.3668	3.9840
H11	2.9130	2.2645	1.1014	2.3042	4.1899	3.6686	3.9840	4.3668	4.7188	5.0463		1.7881	2.5289	3.0972
H12	2.9130	2.2645	1.1014	2.3042	4.1899	3.6686	4.3668	3.9840	5.0463	4.7188	1.7881		3.0972	2.5289
H13	2.2645	2.9130	2.3042	1.1014	3.6686	4.1899	4.7188	5.0463	3.9840	4.3668	2.5289	3.0972		1.7881
H14	2.2645	2.9130	2.3042	1.1014	3.6686	4.1899	5.0463	4.7188	4.3668	3.9840	3.0972	2.5289	1.7881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.429	C1	C2	C6	95.429
C1	C4	C3	84.571	C1	C4	H13	116.770
C1	C4	H14	116.770	C1	C5	C6	84.571
C1	C5	H9	116.770	C1	C5	H10	116.770
C2	C1	C4	95.429	C2	C1	C5	95.429
C2	C3	C4	84.571	C2	C3	H11	116.770
C2	C3	H12	116.770	C2	C6	C5	84.571
C2	C6	H7	116.770	C2	C6	H8	116.770
C3	C2	C6	169.142	C3	C4	H13	114.378
C3	C4	H14	114.378	C4	C1	C5	169.142
C4	C3	H11	114.378	C4	C3	H12	114.378
C5	C6	H7	114.378	C5	C6	H8	114.378
C6	C5	H9	114.378	C6	C5	H10	114.378
H7	C6	H8	108.529	H9	C5	H10	108.529
H11	C3	H12	108.529	H13	C4	H14	108.529

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

using model chemistry: BLYP/6-311G*

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	0.141
2	C	0.141
3	C	-0.470
4	C	-0.470
5	C	-0.470
6	C	-0.470
7	H	0.199
8	H	0.199
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.199
13	H	0.199
14	H	0.199

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-311G*

States and conformations

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