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	hartrees
Energy at 0K	-233.172490
Energy at 298.15K	-233.180850
HF Energy	-232.846978
Nuclear repulsion energy	220.222580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3065	2941	0.00
2	A_g	1734	1664	0.00
3	A_g	1494	1433	0.00
4	A_g	1208	1159	0.00
5	A_g	873	837	0.00
6	A_g	669	642	0.00
7	A_u	3102	2976	0.00
8	A_u	1153	1106	0.00
9	A_u	1003	962	0.00
10	A_u	218	209	0.00
11	B_1g	3057	2933	0.00
12	B_1g	1477	1417	0.00
13	B_1g	1282	1230	0.00
14	B_1g	1153	1106	0.00
15	B_1g	807	775	0.00
16	B_1u	3115	2989	100.30
17	B_1u	1092	1048	2.28
18	B_1u	822	788	0.02
19	B_1u	86	82	12.93
20	B_2g	3116	2990	0.00
21	B_2g	1056	1013	0.00
22	B_2g	753	722	0.00
23	B_2u	3060	2935	96.60
24	B_2u	1480	1420	0.19
25	B_2u	1229	1179	14.33
26	B_2u	917	880	0.38
27	B_2u	403	387	7.07
28	B_3g	3103	2977	0.00
29	B_3g	1176	1128	0.00
30	B_3g	1055	1012	0.00
31	B_3g	399	383	0.00
32	B_3u	3061	2937	164.38
33	B_3u	1495	1434	2.33
34	B_3u	1261	1210	1.02
35	B_3u	1201	1152	0.20
36	B_3u	811	778	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.659	0.000
C2	0.000	-0.659	0.000
C3	1.522	-0.801	0.000
C4	1.522	0.801	0.000
C5	-1.522	0.801	0.000
C6	-1.522	-0.801	0.000
H7	-1.970	-1.249	0.886
H8	-1.970	-1.249	-0.886
H9	-1.970	1.249	0.886
H10	-1.970	1.249	-0.886
H11	1.970	-1.249	0.886
H12	1.970	-1.249	-0.886
H13	1.970	1.249	0.886
H14	1.970	1.249	-0.886

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3170	2.1083	1.5283	1.5283	2.1083	2.8824	2.8824	2.2399	2.2399	2.8824	2.8824	2.2399	2.2399
C2	1.3170		1.5283	2.1083	2.1083	1.5283	2.2399	2.2399	2.8824	2.8824	2.2399	2.2399	2.8824	2.8824
C3	2.1083	1.5283		1.6015	3.4391	3.0434	3.6307	3.6307	4.1453	4.1453	1.0899	1.0899	2.2781	2.2781
C4	1.5283	2.1083	1.6015		3.0434	3.4391	4.1453	4.1453	3.6307	3.6307	2.2781	2.2781	1.0899	1.0899
C5	1.5283	2.1083	3.4391	3.0434		1.6015	2.2781	2.2781	1.0899	1.0899	4.1453	4.1453	3.6307	3.6307
C6	2.1083	1.5283	3.0434	3.4391	1.6015		1.0899	1.0899	2.2781	2.2781	3.6307	3.6307	4.1453	4.1453
H7	2.8824	2.2399	3.6307	4.1453	2.2781	1.0899		1.7724	2.4988	3.0636	3.9409	4.3211	4.6663	4.9916
H8	2.8824	2.2399	3.6307	4.1453	2.2781	1.0899	1.7724		3.0636	2.4988	4.3211	3.9409	4.9916	4.6663
H9	2.2399	2.8824	4.1453	3.6307	1.0899	2.2781	2.4988	3.0636		1.7724	4.6663	4.9916	3.9409	4.3211
H10	2.2399	2.8824	4.1453	3.6307	1.0899	2.2781	3.0636	2.4988	1.7724		4.9916	4.6663	4.3211	3.9409
H11	2.8824	2.2399	1.0899	2.2781	4.1453	3.6307	3.9409	4.3211	4.6663	4.9916		1.7724	2.4988	3.0636
H12	2.8824	2.2399	1.0899	2.2781	4.1453	3.6307	4.3211	3.9409	4.9916	4.6663	1.7724		3.0636	2.4988
H13	2.2399	2.8824	2.2781	1.0899	3.6307	4.1453	4.6663	4.9916	3.9409	4.3211	2.4988	3.0636		1.7724
H14	2.2399	2.8824	2.2781	1.0899	3.6307	4.1453	4.9916	4.6663	4.3211	3.9409	3.0636	2.4988	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.340	C1	C2	C6	95.340
C1	C4	C3	84.660	C1	C4	H13	116.630
C1	C4	H14	116.630	C1	C5	C6	84.660
C1	C5	H9	116.630	C1	C5	H10	116.630
C2	C1	C4	95.340	C2	C1	C5	95.340
C2	C3	C4	84.660	C2	C3	H11	116.630
C2	C3	H12	116.630	C2	C6	C5	84.660
C2	C6	H7	116.630	C2	C6	H8	116.630
C3	C2	C6	169.320	C3	C4	H13	114.308
C3	C4	H14	114.308	C4	C1	C5	169.320
C4	C3	H11	114.308	C4	C3	H12	114.308
C5	C6	H7	114.308	C5	C6	H8	114.308
C6	C5	H9	114.308	C6	C5	H10	114.308
H7	C6	H8	108.791	H9	C5	H10	108.791
H11	C3	H12	108.791	H13	C4	H14	108.791

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

using model chemistry: B2PLYP/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	-0.038
2	C	-0.038
3	C	-0.188
4	C	-0.188
5	C	-0.188
6	C	-0.188
7	H	0.103
8	H	0.103
9	H	0.103
10	H	0.103
11	H	0.103
12	H	0.103
13	H	0.103
14	H	0.103

<r²>	148.961
(<r²>)^1/2	12.205

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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