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	hartrees
Energy at 0K	-233.397483
Energy at 298.15K	-233.405846
Nuclear repulsion energy	220.093041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3042	2941	0.00
2	A_g	1754	1695	0.00
3	A_g	1483	1434	0.00
4	A_g	1201	1160	0.00
5	A_g	862	833	0.00
6	A_g	661	639	0.00
7	A_u	3072	2970	0.00
8	A_u	1145	1107	0.00
9	A_u	1000	966	0.00
10	A_u	220	213	0.00
11	B_1g	3034	2932	0.00
12	B_1g	1468	1419	0.00
13	B_1g	1277	1235	0.00
14	B_1g	1145	1107	0.00
15	B_1g	805	778	0.00
16	B_1u	3086	2983	109.66
17	B_1u	1086	1050	2.09
18	B_1u	818	791	0.01
19	B_1u	90	87	12.67
20	B_2g	3087	2984	0.00
21	B_2g	1049	1014	0.00
22	B_2g	751	726	0.00
23	B_2u	3036	2935	105.07
24	B_2u	1471	1421	0.15
25	B_2u	1224	1183	15.09
26	B_2u	915	885	0.49
27	B_2u	403	389	6.87
28	B_3g	3074	2971	0.00
29	B_3g	1168	1129	0.00
30	B_3g	1059	1024	0.00
31	B_3g	413	399	0.00
32	B_3u	3037	2936	176.92
33	B_3u	1484	1434	2.31
34	B_3u	1246	1204	1.00
35	B_3u	1195	1155	0.22
36	B_3u	800	774	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.656	0.000
C2	0.000	-0.656	0.000
C3	1.523	-0.802	0.000
C4	1.523	0.802	0.000
C5	-1.523	0.802	0.000
C6	-1.523	-0.802	0.000
H7	-1.971	-1.252	0.887
H8	-1.971	-1.252	-0.887
H9	-1.971	1.252	0.887
H10	-1.971	1.252	-0.887
H11	1.971	-1.252	0.887
H12	1.971	-1.252	-0.887
H13	1.971	1.252	0.887
H14	1.971	1.252	-0.887

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3128	2.1085	1.5296	1.5296	2.1085	2.8837	2.8837	2.2422	2.2422	2.8837	2.8837	2.2422	2.2422
C2	1.3128		1.5296	2.1085	2.1085	1.5296	2.2422	2.2422	2.8837	2.8837	2.2422	2.2422	2.8837	2.8837
C3	2.1085	1.5296		1.6042	3.4420	3.0453	3.6328	3.6328	4.1491	4.1491	1.0910	1.0910	2.2822	2.2822
C4	1.5296	2.1085	1.6042		3.0453	3.4420	4.1491	4.1491	3.6328	3.6328	2.2822	2.2822	1.0910	1.0910
C5	1.5296	2.1085	3.4420	3.0453		1.6042	2.2822	2.2822	1.0910	1.0910	4.1491	4.1491	3.6328	3.6328
C6	2.1085	1.5296	3.0453	3.4420	1.6042		1.0910	1.0910	2.2822	2.2822	3.6328	3.6328	4.1491	4.1491
H7	2.8837	2.2422	3.6328	4.1491	2.2822	1.0910		1.7735	2.5047	3.0691	3.9426	4.3231	4.6710	4.9963
H8	2.8837	2.2422	3.6328	4.1491	2.2822	1.0910	1.7735		3.0691	2.5047	4.3231	3.9426	4.9963	4.6710
H9	2.2422	2.8837	4.1491	3.6328	1.0910	2.2822	2.5047	3.0691		1.7735	4.6710	4.9963	3.9426	4.3231
H10	2.2422	2.8837	4.1491	3.6328	1.0910	2.2822	3.0691	2.5047	1.7735		4.9963	4.6710	4.3231	3.9426
H11	2.8837	2.2422	1.0910	2.2822	4.1491	3.6328	3.9426	4.3231	4.6710	4.9963		1.7735	2.5047	3.0691
H12	2.8837	2.2422	1.0910	2.2822	4.1491	3.6328	4.3231	3.9426	4.9963	4.6710	1.7735		3.0691	2.5047
H13	2.2422	2.8837	2.2822	1.0910	3.6328	4.1491	4.6710	4.9963	3.9426	4.3231	2.5047	3.0691		1.7735
H14	2.2422	2.8837	2.2822	1.0910	3.6328	4.1491	4.9963	4.6710	4.3231	3.9426	3.0691	2.5047	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.466	C1	C2	C6	95.466
C1	C4	C3	84.534	C1	C4	H13	116.656
C1	C4	H14	116.656	C1	C5	C6	84.534
C1	C5	H9	116.656	C1	C5	H10	116.656
C2	C1	C4	95.466	C2	C1	C5	95.466
C2	C3	C4	84.534	C2	C3	H11	116.656
C2	C3	H12	116.656	C2	C6	C5	84.534
C2	C6	H7	116.656	C2	C6	H8	116.656
C3	C2	C6	169.068	C3	C4	H13	114.375
C3	C4	H14	114.375	C4	C1	C5	169.068
C4	C3	H11	114.375	C4	C3	H12	114.375
C5	C6	H7	114.375	C5	C6	H8	114.375
C6	C5	H9	114.375	C6	C5	H10	114.375
H7	C6	H8	108.735	H9	C5	H10	108.735
H11	C3	H12	108.735	H13	C4	H14	108.735

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

using model chemistry: B3LYP/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	ESP
1	C	-0.011	-0.136
2	C	-0.011	0.064
3	C	-0.180	0.063
4	C	-0.180	-0.137
5	C	-0.180	0.064
6	C	-0.180	0.064
7	H	0.092	-0.144
8	H	0.092	0.067
9	H	0.092	0.066
10	H	0.092	0.020
11	H	0.092	0.020
12	H	0.092	-0.144
13	H	0.092	0.066
14	H	0.092	0.067

<r²>	149.099
(<r²>)^1/2	12.211

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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