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	hartrees
Energy at 0K	-233.199934
Energy at 298.15K	-233.208329
Nuclear repulsion energy	221.080230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3088	2931	0.00
2	A_g	1803	1711	0.00
3	A_g	1514	1437	0.00
4	A_g	1229	1166	0.00
5	A_g	908	862	0.00
6	A_g	702	666	0.00
7	A_u	3127	2968	0.00
8	A_u	1163	1104	0.00
9	A_u	1011	960	0.00
10	A_u	212	201	0.00
11	B_1g	3078	2922	0.00
12	B_1g	1493	1417	0.00
13	B_1g	1331	1264	0.00
14	B_1g	1171	1112	0.00
15	B_1g	803	763	0.00
16	B_1u	3141	2982	107.56
17	B_1u	1106	1050	1.18
18	B_1u	832	789	0.04
19	B_1u	100	95	13.39
20	B_2g	3142	2982	0.00
21	B_2g	1066	1012	0.00
22	B_2g	758	719	0.00
23	B_2u	3081	2924	95.05
24	B_2u	1496	1420	0.01
25	B_2u	1236	1174	20.21
26	B_2u	924	877	1.05
27	B_2u	417	396	5.92
28	B_3g	3129	2970	0.00
29	B_3g	1185	1125	0.00
30	B_3g	1070	1016	0.00
31	B_3g	397	377	0.00
32	B_3u	3082	2926	153.84
33	B_3u	1515	1438	4.70
34	B_3u	1312	1245	0.82
35	B_3u	1221	1159	0.00
36	B_3u	855	812	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.657	0.000
C2	0.000	-0.657	0.000
C3	1.513	-0.795	0.000
C4	1.513	0.795	0.000
C5	-1.513	0.795	0.000
C6	-1.513	-0.795	0.000
H7	-1.966	-1.246	0.888
H8	-1.966	-1.246	-0.888
H9	-1.966	1.246	0.888
H10	-1.966	1.246	-0.888
H11	1.966	-1.246	0.888
H12	1.966	-1.246	-0.888
H13	1.966	1.246	0.888
H14	1.966	1.246	-0.888

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3145	2.0972	1.5191	1.5191	2.0972	2.8766	2.8766	2.2359	2.2359	2.8766	2.8766	2.2359	2.2359
C2	1.3145		1.5191	2.0972	2.0972	1.5191	2.2359	2.2359	2.8766	2.8766	2.2359	2.2359	2.8766	2.8766
C3	2.0972	1.5191		1.5904	3.4183	3.0257	3.6182	3.6182	4.1297	4.1297	1.0942	1.0942	2.2717	2.2717
C4	1.5191	2.0972	1.5904		3.0257	3.4183	4.1297	4.1297	3.6182	3.6182	2.2717	2.2717	1.0942	1.0942
C5	1.5191	2.0972	3.4183	3.0257		1.5904	2.2717	2.2717	1.0942	1.0942	4.1297	4.1297	3.6182	3.6182
C6	2.0972	1.5191	3.0257	3.4183	1.5904		1.0942	1.0942	2.2717	2.2717	3.6182	3.6182	4.1297	4.1297
H7	2.8766	2.2359	3.6182	4.1297	2.2717	1.0942		1.7768	2.4919	3.0605	3.9310	4.3139	4.6543	4.9819
H8	2.8766	2.2359	3.6182	4.1297	2.2717	1.0942	1.7768		3.0605	2.4919	4.3139	3.9310	4.9819	4.6543
H9	2.2359	2.8766	4.1297	3.6182	1.0942	2.2717	2.4919	3.0605		1.7768	4.6543	4.9819	3.9310	4.3139
H10	2.2359	2.8766	4.1297	3.6182	1.0942	2.2717	3.0605	2.4919	1.7768		4.9819	4.6543	4.3139	3.9310
H11	2.8766	2.2359	1.0942	2.2717	4.1297	3.6182	3.9310	4.3139	4.6543	4.9819		1.7768	2.4919	3.0605
H12	2.8766	2.2359	1.0942	2.2717	4.1297	3.6182	4.3139	3.9310	4.9819	4.6543	1.7768		3.0605	2.4919
H13	2.2359	2.8766	2.2717	1.0942	3.6182	4.1297	4.6543	4.9819	3.9310	4.3139	2.4919	3.0605		1.7768
H14	2.2359	2.8766	2.2717	1.0942	3.6182	4.1297	4.9819	4.6543	4.3139	3.9310	3.0605	2.4919	1.7768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.210	C1	C2	C6	95.210
C1	C4	C3	84.790	C1	C4	H13	116.704
C1	C4	H14	116.704	C1	C5	C6	84.790
C1	C5	H9	116.704	C1	C5	H10	116.704
C2	C1	C4	95.210	C2	C1	C5	95.210
C2	C3	C4	84.790	C2	C3	H11	116.704
C2	C3	H12	116.704	C2	C6	C5	84.790
C2	C6	H7	116.704	C2	C6	H8	116.704
C3	C2	C6	169.579	C3	C4	H13	114.325
C3	C4	H14	114.325	C4	C1	C5	169.579
C4	C3	H11	114.325	C4	C3	H12	114.325
C5	C6	H7	114.325	C5	C6	H8	114.325
C6	C5	H9	114.325	C6	C5	H10	114.325
H7	C6	H8	108.565	H9	C5	H10	108.565
H11	C3	H12	108.565	H13	C4	H14	108.565

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

using model chemistry: B1B95/6-31G*

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	0.079
2	C	0.079
3	C	-0.372
4	C	-0.372
5	C	-0.372
6	C	-0.372
7	H	0.166
8	H	0.166
9	H	0.166
10	H	0.166
11	H	0.166
12	H	0.166
13	H	0.166
14	H	0.166

<r²>	147.270
(<r²>)^1/2	12.135

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

using model chemistry: B1B95/6-31G*

States and conformations

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