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	hartrees
Energy at 0K	-233.027211
Energy at 298.15K	-233.035558
HF Energy	-232.770024
Nuclear repulsion energy	219.788982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3090	2933	0.00
2	A_g	1767	1677	0.00
3	A_g	1535	1457	0.00
4	A_g	1236	1173	0.00
5	A_g	888	843	0.00
6	A_g	682	647	0.00
7	A_u	3128	2969	0.00
8	A_u	1172	1112	0.00
9	A_u	1023	971	0.00
10	A_u	215	204	0.00
11	B_1g	3081	2925	0.00
12	B_1g	1517	1440	0.00
13	B_1g	1307	1240	0.00
14	B_1g	1167	1108	0.00
15	B_1g	808	767	0.00
16	B_1u	3143	2983	116.93
17	B_1u	1110	1053	1.44
18	B_1u	841	799	0.00
19	B_1u	85	81	12.76
20	B_2g	3143	2983	0.00
21	B_2g	1069	1015	0.00
22	B_2g	773	734	0.00
23	B_2u	3083	2927	94.20
24	B_2u	1519	1442	0.25
25	B_2u	1246	1182	16.09
26	B_2u	924	877	0.70
27	B_2u	407	386	5.44
28	B_3g	3130	2971	0.00
29	B_3g	1190	1130	0.00
30	B_3g	1072	1018	0.00
31	B_3g	388	368	0.00
32	B_3u	3085	2928	152.61
33	B_3u	1534	1457	6.89
34	B_3u	1281	1216	1.67
35	B_3u	1229	1166	0.11
36	B_3u	829	787	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.660	0.000
C2	0.000	-0.660	0.000
C3	1.524	-0.803	0.000
C4	1.524	0.803	0.000
C5	-1.524	0.803	0.000
C6	-1.524	-0.803	0.000
H7	-1.975	-1.254	0.889
H8	-1.975	-1.254	-0.889
H9	-1.975	1.254	0.889
H10	-1.975	1.254	-0.889
H11	1.975	-1.254	0.889
H12	1.975	-1.254	-0.889
H13	1.975	1.254	0.889
H14	1.975	1.254	-0.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3209	2.1126	1.5304	1.5304	2.1126	2.8911	2.8911	2.2462	2.2462	2.8911	2.8911	2.2462	2.2462
C2	1.3209		1.5304	2.1126	2.1126	1.5304	2.2462	2.2462	2.8911	2.8911	2.2462	2.2462	2.8911	2.8911
C3	2.1126	1.5304		1.6057	3.4447	3.0475	3.6385	3.6385	4.1552	4.1552	1.0948	1.0948	2.2859	2.2859
C4	1.5304	2.1126	1.6057		3.0475	3.4447	4.1552	4.1552	3.6385	3.6385	2.2859	2.2859	1.0948	1.0948
C5	1.5304	2.1126	3.4447	3.0475		1.6057	2.2859	2.2859	1.0948	1.0948	4.1552	4.1552	3.6385	3.6385
C6	2.1126	1.5304	3.0475	3.4447	1.6057		1.0948	1.0948	2.2859	2.2859	3.6385	3.6385	4.1552	4.1552
H7	2.8911	2.2462	3.6385	4.1552	2.2859	1.0948		1.7789	2.5078	3.0747	3.9508	4.3328	4.6795	5.0063
H8	2.8911	2.2462	3.6385	4.1552	2.2859	1.0948	1.7789		3.0747	2.5078	4.3328	3.9508	5.0063	4.6795
H9	2.2462	2.8911	4.1552	3.6385	1.0948	2.2859	2.5078	3.0747		1.7789	4.6795	5.0063	3.9508	4.3328
H10	2.2462	2.8911	4.1552	3.6385	1.0948	2.2859	3.0747	2.5078	1.7789		5.0063	4.6795	4.3328	3.9508
H11	2.8911	2.2462	1.0948	2.2859	4.1552	3.6385	3.9508	4.3328	4.6795	5.0063		1.7789	2.5078	3.0747
H12	2.8911	2.2462	1.0948	2.2859	4.1552	3.6385	4.3328	3.9508	5.0063	4.6795	1.7789		3.0747	2.5078
H13	2.2462	2.8911	2.2859	1.0948	3.6385	4.1552	4.6795	5.0063	3.9508	4.3328	2.5078	3.0747		1.7789
H14	2.2462	2.8911	2.2859	1.0948	3.6385	4.1552	5.0063	4.6795	4.3328	3.9508	3.0747	2.5078	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.338	C1	C2	C6	95.338
C1	C4	C3	84.662	C1	C4	H13	116.684
C1	C4	H14	116.684	C1	C5	C6	84.662
C1	C5	H9	116.684	C1	C5	H10	116.684
C2	C1	C4	95.338	C2	C1	C5	95.338
C2	C3	C4	84.662	C2	C3	H11	116.684
C2	C3	H12	116.684	C2	C6	C5	84.662
C2	C6	H7	116.684	C2	C6	H8	116.684
C3	C2	C6	169.324	C3	C4	H13	114.332
C3	C4	H14	114.332	C4	C1	C5	169.324
C4	C3	H11	114.332	C4	C3	H12	114.332
C5	C6	H7	114.332	C5	C6	H8	114.332
C6	C5	H9	114.332	C6	C5	H10	114.332
H7	C6	H8	108.670	H9	C5	H10	108.670
H11	C3	H12	108.670	H13	C4	H14	108.670

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

using model chemistry: B2PLYP/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	0.054
2	C	0.054
3	C	-0.339
4	C	-0.339
5	C	-0.339
6	C	-0.339
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156
13	H	0.156
14	H	0.156

<r²>	149.103
(<r²>)^1/2	12.211

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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