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	hartrees
Energy at 0K	-232.008152
Energy at 298.15K	-232.016339
Nuclear repulsion energy	221.019252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2981	2936	0.00
2	A_g	1728	1702	0.00
3	A_g	1411	1390	0.00
4	A_g	1153	1136	0.00
5	A_g	892	878	0.00
6	A_g	694	684	0.00
7	A_u	3025	2979	0.00
8	A_u	1093	1077	0.00
9	A_u	953	938	0.00
10	A_u	209	205	0.00
11	B_1g	2974	2930	0.00
12	B_1g	1390	1369	0.00
13	B_1g	1286	1267	0.00
14	B_1g	1117	1100	0.00
15	B_1g	783	771	0.00
16	B_1u	3036	2991	66.48
17	B_1u	1046	1030	1.34
18	B_1u	790	779	0.10
19	B_1u	65	64	17.45
20	B_2g	3037	2992	0.00
21	B_2g	1011	996	0.00
22	B_2g	714	703	0.00
23	B_2u	2977	2932	84.64
24	B_2u	1394	1373	3.34
25	B_2u	1165	1148	30.18
26	B_2u	893	880	0.89
27	B_2u	409	403	8.81
28	B_3g	3027	2981	0.00
29	B_3g	1119	1102	0.00
30	B_3g	1016	1001	0.00
31	B_3g	392	387	0.00
32	B_3u	2976	2931	156.55
33	B_3u	1417	1396	0.00
34	B_3u	1295	1275	0.00
35	B_3u	1146	1129	1.71
36	B_3u	842	829	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.662	0.000
C2	0.000	-0.662	0.000
C3	1.508	-0.793	0.000
C4	1.508	0.793	0.000
C5	-1.508	0.793	0.000
C6	-1.508	-0.793	0.000
H7	-1.969	-1.248	0.896
H8	-1.969	-1.248	-0.896
H9	-1.969	1.248	0.896
H10	-1.969	1.248	-0.896
H11	1.969	-1.248	0.896
H12	1.969	-1.248	-0.896
H13	1.969	1.248	0.896
H14	1.969	1.248	-0.896

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3247	2.0952	1.5133	1.5133	2.0952	2.8862	2.8862	2.2411	2.2411	2.8862	2.8862	2.2411	2.2411
C2	1.3247		1.5133	2.0952	2.0952	1.5133	2.2411	2.2411	2.8862	2.8862	2.2411	2.2411	2.8862	2.8862
C3	2.0952	1.5133		1.5851	3.4065	3.0153	3.6189	3.6189	4.1297	4.1297	1.1059	1.1059	2.2761	2.2761
C4	1.5133	2.0952	1.5851		3.0153	3.4065	4.1297	4.1297	3.6189	3.6189	2.2761	2.2761	1.1059	1.1059
C5	1.5133	2.0952	3.4065	3.0153		1.5851	2.2761	2.2761	1.1059	1.1059	4.1297	4.1297	3.6189	3.6189
C6	2.0952	1.5133	3.0153	3.4065	1.5851		1.1059	1.1059	2.2761	2.2761	3.6189	3.6189	4.1297	4.1297
H7	2.8862	2.2411	3.6189	4.1297	2.2761	1.1059		1.7916	2.4968	3.0731	3.9378	4.3262	4.6626	4.9950
H8	2.8862	2.2411	3.6189	4.1297	2.2761	1.1059	1.7916		3.0731	2.4968	4.3262	3.9378	4.9950	4.6626
H9	2.2411	2.8862	4.1297	3.6189	1.1059	2.2761	2.4968	3.0731		1.7916	4.6626	4.9950	3.9378	4.3262
H10	2.2411	2.8862	4.1297	3.6189	1.1059	2.2761	3.0731	2.4968	1.7916		4.9950	4.6626	4.3262	3.9378
H11	2.8862	2.2411	1.1059	2.2761	4.1297	3.6189	3.9378	4.3262	4.6626	4.9950		1.7916	2.4968	3.0731
H12	2.8862	2.2411	1.1059	2.2761	4.1297	3.6189	4.3262	3.9378	4.9950	4.6626	1.7916		3.0731	2.4968
H13	2.2411	2.8862	2.2761	1.1059	3.6189	4.1297	4.6626	4.9950	3.9378	4.3262	2.4968	3.0731		1.7916
H14	2.2411	2.8862	2.2761	1.1059	3.6189	4.1297	4.9950	4.6626	4.3262	3.9378	3.0731	2.4968	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.935	C1	C2	C6	94.935
C1	C4	C3	85.065	C1	C4	H13	116.807
C1	C4	H14	116.807	C1	C5	C6	85.065
C1	C5	H9	116.807	C1	C5	H10	116.807
C2	C1	C4	94.935	C2	C1	C5	94.935
C2	C3	C4	85.065	C2	C3	H11	116.807
C2	C3	H12	116.807	C2	C6	C5	85.065
C2	C6	H7	116.807	C2	C6	H8	116.807
C3	C2	C6	170.130	C3	C4	H13	114.343
C3	C4	H14	114.343	C4	C1	C5	170.130
C4	C3	H11	114.343	C4	C3	H12	114.343
C5	C6	H7	114.343	C5	C6	H8	114.343
C6	C5	H9	114.343	C6	C5	H10	114.343
H7	C6	H8	108.198	H9	C5	H10	108.198
H11	C3	H12	108.198	H13	C4	H14	108.198

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

using model chemistry: LSDA/6-31+G**

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	0.549
2	C	0.549
3	C	-0.643
4	C	-0.643
5	C	-0.643
6	C	-0.643
7	H	0.184
8	H	0.184
9	H	0.184
10	H	0.184
11	H	0.184
12	H	0.184
13	H	0.184
14	H	0.184

<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: LSDA/6-31+G**

States and conformations

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