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	hartrees
Energy at 0K	-233.267196
Energy at 298.15K	-233.275606
Nuclear repulsion energy	220.569062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3087	2927	0.00
2	A_g	1797	1704	0.00
3	A_g	1518	1440	0.00
4	A_g	1232	1168	0.00
5	A_g	903	856	0.00
6	A_g	698	661	0.00
7	A_u	3126	2964	0.00
8	A_u	1166	1106	0.00
9	A_u	1017	964	0.00
10	A_u	216	205	0.00
11	B_1g	3077	2918	0.00
12	B_1g	1498	1420	0.00
13	B_1g	1328	1260	0.00
14	B_1g	1174	1113	0.00
15	B_1g	809	767	0.00
16	B_1u	3140	2978	109.18
17	B_1u	1110	1052	1.15
18	B_1u	836	793	0.06
19	B_1u	97	92	14.09
20	B_2g	3140	2978	0.00
21	B_2g	1070	1015	0.00
22	B_2g	763	723	0.00
23	B_2u	3079	2920	97.70
24	B_2u	1501	1423	0.00
25	B_2u	1242	1178	21.70
26	B_2u	927	879	1.08
27	B_2u	420	398	6.24
28	B_3g	3127	2966	0.00
29	B_3g	1189	1127	0.00
30	B_3g	1075	1019	0.00
31	B_3g	404	383	0.00
32	B_3u	3081	2922	157.33
33	B_3u	1519	1440	4.55
34	B_3u	1305	1237	0.89
35	B_3u	1225	1162	0.04
36	B_3u	849	805	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.658	0.000
C2	0.000	-0.658	0.000
C3	1.517	-0.798	0.000
C4	1.517	0.798	0.000
C5	-1.517	0.798	0.000
C6	-1.517	-0.798	0.000
H7	-1.970	-1.249	0.889
H8	-1.970	-1.249	-0.889
H9	-1.970	1.249	0.889
H10	-1.970	1.249	-0.889
H11	1.970	-1.249	0.889
H12	1.970	-1.249	-0.889
H13	1.970	1.249	0.889
H14	1.970	1.249	-0.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3166	2.1025	1.5230	1.5230	2.1025	2.8824	2.8824	2.2403	2.2403	2.8824	2.8824	2.2403	2.2403
C2	1.3166		1.5230	2.1025	2.1025	1.5230	2.2403	2.2403	2.8824	2.8824	2.2403	2.2403	2.8824	2.8824
C3	2.1025	1.5230		1.5957	3.4273	3.0331	3.6259	3.6259	4.1393	4.1393	1.0954	1.0954	2.2773	2.2773
C4	1.5230	2.1025	1.5957		3.0331	3.4273	4.1393	4.1393	3.6259	3.6259	2.2773	2.2773	1.0954	1.0954
C5	1.5230	2.1025	3.4273	3.0331		1.5957	2.2773	2.2773	1.0954	1.0954	4.1393	4.1393	3.6259	3.6259
C6	2.1025	1.5230	3.0331	3.4273	1.5957		1.0954	1.0954	2.2773	2.2773	3.6259	3.6259	4.1393	4.1393
H7	2.8824	2.2403	3.6259	4.1393	2.2773	1.0954		1.7789	2.4982	3.0668	3.9390	4.3221	4.6644	4.9921
H8	2.8824	2.2403	3.6259	4.1393	2.2773	1.0954	1.7789		3.0668	2.4982	4.3221	3.9390	4.9921	4.6644
H9	2.2403	2.8824	4.1393	3.6259	1.0954	2.2773	2.4982	3.0668		1.7789	4.6644	4.9921	3.9390	4.3221
H10	2.2403	2.8824	4.1393	3.6259	1.0954	2.2773	3.0668	2.4982	1.7789		4.9921	4.6644	4.3221	3.9390
H11	2.8824	2.2403	1.0954	2.2773	4.1393	3.6259	3.9390	4.3221	4.6644	4.9921		1.7789	2.4982	3.0668
H12	2.8824	2.2403	1.0954	2.2773	4.1393	3.6259	4.3221	3.9390	4.9921	4.6644	1.7789		3.0668	2.4982
H13	2.2403	2.8824	2.2773	1.0954	3.6259	4.1393	4.6644	4.9921	3.9390	4.3221	2.4982	3.0668		1.7789
H14	2.2403	2.8824	2.2773	1.0954	3.6259	4.1393	4.9921	4.6644	4.3221	3.9390	3.0668	2.4982	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.257	C1	C2	C6	95.257
C1	C4	C3	84.743	C1	C4	H13	116.712
C1	C4	H14	116.712	C1	C5	C6	84.743
C1	C5	H9	116.712	C1	C5	H10	116.712
C2	C1	C4	95.257	C2	C1	C5	95.257
C2	C3	C4	84.743	C2	C3	H11	116.712
C2	C3	H12	116.712	C2	C6	C5	84.743
C2	C6	H7	116.712	C2	C6	H8	116.712
C3	C2	C6	169.486	C3	C4	H13	114.326
C3	C4	H14	114.326	C4	C1	C5	169.486
C4	C3	H11	114.326	C4	C3	H12	114.326
C5	C6	H7	114.326	C5	C6	H8	114.326
C6	C5	H9	114.326	C6	C5	H10	114.326
H7	C6	H8	108.583	H9	C5	H10	108.583
H11	C3	H12	108.583	H13	C4	H14	108.583

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

using model chemistry: mPW1PW91/6-31G*

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	0.090
2	C	0.090
3	C	-0.396
4	C	-0.396
5	C	-0.396
6	C	-0.396
7	H	0.175
8	H	0.175
9	H	0.175
10	H	0.175
11	H	0.175
12	H	0.175
13	H	0.175
14	H	0.175

<r²>	147.805
(<r²>)^1/2	12.158

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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