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	hartrees
Energy at 0K	-232.076524
Energy at 298.15K	-232.084744
Nuclear repulsion energy	221.759650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2972	2940	0.00
2	A_g	1715	1696	0.00
3	A_g	1397	1382	0.00
4	A_g	1143	1131	0.00
5	A_g	888	879	0.00
6	A_g	691	683	0.00
7	A_u	3013	2980	0.00
8	A_u	1095	1083	0.00
9	A_u	949	938	0.00
10	A_u	213	210	0.00
11	B_1g	2966	2934	0.00
12	B_1g	1380	1365	0.00
13	B_1g	1279	1265	0.00
14	B_1g	1116	1104	0.00
15	B_1g	792	784	0.00
16	B_1u	3024	2991	56.58
17	B_1u	1042	1031	0.81
18	B_1u	780	772	0.07
19	B_1u	68	67	14.05
20	B_2g	3025	2992	0.00
21	B_2g	1010	999	0.00
22	B_2g	705	697	0.00
23	B_2u	2969	2937	70.36
24	B_2u	1383	1368	4.41
25	B_2u	1165	1152	24.77
26	B_2u	898	888	0.63
27	B_2u	410	406	8.77
28	B_3g	3015	2982	0.00
29	B_3g	1121	1109	0.00
30	B_3g	1013	1002	0.00
31	B_3g	395	390	0.00
32	B_3u	2968	2936	134.85
33	B_3u	1404	1389	0.18
34	B_3u	1287	1273	0.01
35	B_3u	1136	1123	1.64
36	B_3u	837	828	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.659	0.000
C2	0.000	-0.659	0.000
C3	1.504	-0.790	0.000
C4	1.504	0.790	0.000
C5	-1.504	0.790	0.000
C6	-1.504	-0.790	0.000
H7	-1.962	-1.244	0.893
H8	-1.962	-1.244	-0.893
H9	-1.962	1.244	0.893
H10	-1.962	1.244	-0.893
H11	1.962	-1.244	0.893
H12	1.962	-1.244	-0.893
H13	1.962	1.244	0.893
H14	1.962	1.244	-0.893

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3174	2.0880	1.5094	1.5094	2.0880	2.8750	2.8750	2.2336	2.2336	2.8750	2.8750	2.2336	2.2336
C2	1.3174		1.5094	2.0880	2.0880	1.5094	2.2336	2.2336	2.8750	2.8750	2.2336	2.2336	2.8750	2.8750
C3	2.0880	1.5094		1.5800	3.3971	3.0073	3.6075	3.6075	4.1163	4.1163	1.1014	1.1014	2.2678	2.2678
C4	1.5094	2.0880	1.5800		3.0073	3.3971	4.1163	4.1163	3.6075	3.6075	2.2678	2.2678	1.1014	1.1014
C5	1.5094	2.0880	3.3971	3.0073		1.5800	2.2678	2.2678	1.1014	1.1014	4.1163	4.1163	3.6075	3.6075
C6	2.0880	1.5094	3.0073	3.3971	1.5800		1.1014	1.1014	2.2678	2.2678	3.6075	3.6075	4.1163	4.1163
H7	2.8750	2.2336	3.6075	4.1163	2.2678	1.1014		1.7857	2.4872	3.0618	3.9242	4.3113	4.6460	4.9773
H8	2.8750	2.2336	3.6075	4.1163	2.2678	1.1014	1.7857		3.0618	2.4872	4.3113	3.9242	4.9773	4.6460
H9	2.2336	2.8750	4.1163	3.6075	1.1014	2.2678	2.4872	3.0618		1.7857	4.6460	4.9773	3.9242	4.3113
H10	2.2336	2.8750	4.1163	3.6075	1.1014	2.2678	3.0618	2.4872	1.7857		4.9773	4.6460	4.3113	3.9242
H11	2.8750	2.2336	1.1014	2.2678	4.1163	3.6075	3.9242	4.3113	4.6460	4.9773		1.7857	2.4872	3.0618
H12	2.8750	2.2336	1.1014	2.2678	4.1163	3.6075	4.3113	3.9242	4.9773	4.6460	1.7857		3.0618	2.4872
H13	2.2336	2.8750	2.2678	1.1014	3.6075	4.1163	4.6460	4.9773	3.9242	4.3113	2.4872	3.0618		1.7857
H14	2.2336	2.8750	2.2678	1.1014	3.6075	4.1163	4.9773	4.6460	4.3113	3.9242	3.0618	2.4872	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.991	C1	C2	C6	94.991
C1	C4	C3	85.009	C1	C4	H13	116.773
C1	C4	H14	116.773	C1	C5	C6	85.009
C1	C5	H9	116.773	C1	C5	H10	116.773
C2	C1	C4	94.991	C2	C1	C5	94.991
C2	C3	C4	85.009	C2	C3	H11	116.773
C2	C3	H12	116.773	C2	C6	C5	85.009
C2	C6	H7	116.773	C2	C6	H8	116.773
C3	C2	C6	170.019	C3	C4	H13	114.321
C3	C4	H14	114.321	C4	C1	C5	170.019
C4	C3	H11	114.321	C4	C3	H12	114.321
C5	C6	H7	114.321	C5	C6	H8	114.321
C6	C5	H9	114.321	C6	C5	H10	114.321
H7	C6	H8	108.319	H9	C5	H10	108.319
H11	C3	H12	108.319	H13	C4	H14	108.319

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

using model chemistry: LSDA/cc-pVTZ

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	-0.006
2	C	-0.006
3	C	-0.215
4	C	-0.215
5	C	-0.215
6	C	-0.215
7	H	0.109
8	H	0.109
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109
13	H	0.109
14	H	0.109

<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/cc-pVTZ

States and conformations

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