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	hartrees
Energy at 0K	-232.030869
Energy at 298.15K	-232.039224
Nuclear repulsion energy	217.068630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3086	2978	0.00
2	A_g	1724	1664	0.00
3	A_g	1524	1471	0.00
4	A_g	1202	1160	0.00
5	A_g	836	806	0.00
6	A_g	624	602	0.00
7	A_u	3130	3021	0.00
8	A_u	1158	1118	0.00
9	A_u	995	960	0.00
10	A_u	217	210	0.00
11	B_1g	3077	2969	0.00
12	B_1g	1511	1458	0.00
13	B_1g	1252	1208	0.00
14	B_1g	1116	1077	0.00
15	B_1g	822	793	0.00
16	B_1u	3147	3036	77.44
17	B_1u	1116	1077	0.52
18	B_1u	816	787	0.76
19	B_1u	130	125	18.29
20	B_2g	3147	3036	0.00
21	B_2g	1078	1040	0.00
22	B_2g	745	719	0.00
23	B_2u	3078	2970	65.98
24	B_2u	1513	1459	0.22
25	B_2u	1232	1189	28.67
26	B_2u	937	904	0.06
27	B_2u	381	368	7.90
28	B_3g	3132	3022	0.00
29	B_3g	1190	1149	0.00
30	B_3g	1049	1012	0.00
31	B_3g	415	400	0.00
32	B_3u	3082	2974	105.19
33	B_3u	1525	1471	1.80
34	B_3u	1220	1177	1.99
35	B_3u	1184	1142	0.31
36	B_3u	760	733	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.664	0.000
C2	0.000	-0.664	0.000
C3	1.549	-0.819	0.000
C4	1.549	0.819	0.000
C5	-1.549	0.819	0.000
C6	-1.549	-0.819	0.000
H7	-1.987	-1.257	0.900
H8	-1.987	-1.257	-0.900
H9	-1.987	1.257	0.900
H10	-1.987	1.257	-0.900
H11	1.987	-1.257	0.900
H12	1.987	-1.257	-0.900
H13	1.987	1.257	0.900
H14	1.987	1.257	-0.900

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3288	2.1442	1.5563	1.5563	2.1442	2.9071	2.9071	2.2606	2.2606	2.9071	2.9071	2.2606	2.2606
C2	1.3288		1.5563	2.1442	2.1442	1.5563	2.2606	2.2606	2.9071	2.9071	2.2606	2.2606	2.9071	2.9071
C3	2.1442	1.5563		1.6372	3.5034	3.0974	3.6748	3.6748	4.1977	4.1977	1.0932	1.0932	2.3046	2.3046
C4	1.5563	2.1442	1.6372		3.0974	3.5034	4.1977	4.1977	3.6748	3.6748	2.3046	2.3046	1.0932	1.0932
C5	1.5563	2.1442	3.5034	3.0974		1.6372	2.3046	2.3046	1.0932	1.0932	4.1977	4.1977	3.6748	3.6748
C6	2.1442	1.5563	3.0974	3.5034	1.6372		1.0932	1.0932	2.3046	2.3046	3.6748	3.6748	4.1977	4.1977
H7	2.9071	2.2606	3.6748	4.1977	2.3046	1.0932		1.8006	2.5142	3.0925	3.9741	4.3630	4.7027	5.0356
H8	2.9071	2.2606	3.6748	4.1977	2.3046	1.0932	1.8006		3.0925	2.5142	4.3630	3.9741	5.0356	4.7027
H9	2.2606	2.9071	4.1977	3.6748	1.0932	2.3046	2.5142	3.0925		1.8006	4.7027	5.0356	3.9741	4.3630
H10	2.2606	2.9071	4.1977	3.6748	1.0932	2.3046	3.0925	2.5142	1.8006		5.0356	4.7027	4.3630	3.9741
H11	2.9071	2.2606	1.0932	2.3046	4.1977	3.6748	3.9741	4.3630	4.7027	5.0356		1.8006	2.5142	3.0925
H12	2.9071	2.2606	1.0932	2.3046	4.1977	3.6748	4.3630	3.9741	5.0356	4.7027	1.8006		3.0925	2.5142
H13	2.2606	2.9071	2.3046	1.0932	3.6748	4.1977	4.7027	5.0356	3.9741	4.3630	2.5142	3.0925		1.8006
H14	2.2606	2.9071	2.3046	1.0932	3.6748	4.1977	5.0356	4.7027	4.3630	3.9741	3.0925	2.5142	1.8006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.685	C1	C2	C6	95.685
C1	C4	C3	84.315	C1	C4	H13	116.026
C1	C4	H14	116.026	C1	C5	C6	84.315
C1	C5	H9	116.026	C1	C5	H10	116.026
C2	C1	C4	95.685	C2	C1	C5	95.685
C2	C3	C4	84.315	C2	C3	H11	116.026
C2	C3	H12	116.026	C2	C6	C5	84.315
C2	C6	H7	116.026	C2	C6	H8	116.026
C3	C2	C6	168.630	C3	C4	H13	113.651
C3	C4	H14	113.651	C4	C1	C5	168.630
C4	C3	H11	113.651	C4	C3	H12	113.651
C5	C6	H7	113.651	C5	C6	H8	113.651
C6	C5	H9	113.651	C6	C5	H10	113.651
H7	C6	H8	110.886	H9	C5	H10	110.886
H11	C3	H12	110.886	H13	C4	H14	110.886

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

using model chemistry: B3LYP/3-21G

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	0.017
2	C	0.017
3	C	-0.407
4	C	-0.407
5	C	-0.407
6	C	-0.407
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>	152.215
(<r²>)^1/2	12.338

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

using model chemistry: B3LYP/3-21G

States and conformations

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