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	hartrees
Energy at 0K	-231.719642
Energy at 298.15K	-231.727811
Nuclear repulsion energy	216.226253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3014	2986	0.00
2	A_g	1662	1647	0.00
3	A_g	1468	1455	0.00
4	A_g	1156	1145	0.00
5	A_g	828	821	0.00
6	A_g	620	614	0.00
7	A_u	3062	3035	0.00
8	A_u	1118	1108	0.00
9	A_u	957	948	0.00
10	A_u	206	204	0.00
11	B_1g	3004	2977	0.00
12	B_1g	1455	1441	0.00
13	B_1g	1207	1196	0.00
14	B_1g	1093	1083	0.00
15	B_1g	801	793	0.00
16	B_1u	3079	3051	68.00
17	B_1u	1080	1070	0.21
18	B_1u	789	782	1.08
19	B_1u	111	110	19.38
20	B_2g	3079	3051	0.00
21	B_2g	1045	1036	0.00
22	B_2g	714	707	0.00
23	B_2u	3006	2979	61.96
24	B_2u	1457	1444	0.76
25	B_2u	1182	1172	34.35
26	B_2u	903	895	0.02
27	B_2u	373	369	8.41
28	B_3g	3064	3036	0.00
29	B_3g	1152	1141	0.00
30	B_3g	1003	994	0.00
31	B_3g	391	388	0.00
32	B_3u	3009	2982	103.96
33	B_3u	1470	1457	0.94
34	B_3u	1205	1194	0.42
35	B_3u	1141	1131	2.24
36	B_3u	757	750	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	0.000
C2	0.000	-0.671	0.000
C3	1.552	-0.820	0.000
C4	1.552	0.820	0.000
C5	-1.552	0.820	0.000
C6	-1.552	-0.820	0.000
H7	-1.995	-1.260	0.909
H8	-1.995	-1.260	-0.909
H9	-1.995	1.260	0.909
H10	-1.995	1.260	-0.909
H11	1.995	-1.260	0.909
H12	1.995	-1.260	-0.909
H13	1.995	1.260	0.909
H14	1.995	1.260	-0.909

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3419	2.1521	1.5592	1.5592	2.1521	2.9215	2.9215	2.2700	2.2700	2.9215	2.9215	2.2700	2.2700
C2	1.3419		1.5592	2.1521	2.1521	1.5592	2.2700	2.2700	2.9215	2.9215	2.2700	2.2700	2.9215	2.9215
C3	2.1521	1.5592		1.6399	3.5106	3.1041	3.6880	3.6880	4.2113	4.2113	1.1026	1.1026	2.3128	2.3128
C4	1.5592	2.1521	1.6399		3.1041	3.5106	4.2113	4.2113	3.6880	3.6880	2.3128	2.3128	1.1026	1.1026
C5	1.5592	2.1521	3.5106	3.1041		1.6399	2.3128	2.3128	1.1026	1.1026	4.2113	4.2113	3.6880	3.6880
C6	2.1521	1.5592	3.1041	3.5106	1.6399		1.1026	1.1026	2.3128	2.3128	3.6880	3.6880	4.2113	4.2113
H7	2.9215	2.2700	3.6880	4.2113	2.3128	1.1026		1.8173	2.5204	3.1072	3.9901	4.3845	4.7195	5.0573
H8	2.9215	2.2700	3.6880	4.2113	2.3128	1.1026	1.8173		3.1072	2.5204	4.3845	3.9901	5.0573	4.7195
H9	2.2700	2.9215	4.2113	3.6880	1.1026	2.3128	2.5204	3.1072		1.8173	4.7195	5.0573	3.9901	4.3845
H10	2.2700	2.9215	4.2113	3.6880	1.1026	2.3128	3.1072	2.5204	1.8173		5.0573	4.7195	4.3845	3.9901
H11	2.9215	2.2700	1.1026	2.3128	4.2113	3.6880	3.9901	4.3845	4.7195	5.0573		1.8173	2.5204	3.1072
H12	2.9215	2.2700	1.1026	2.3128	4.2113	3.6880	4.3845	3.9901	5.0573	4.7195	1.8173		3.1072	2.5204
H13	2.2700	2.9215	2.3128	1.1026	3.6880	4.2113	4.7195	5.0573	3.9901	4.3845	2.5204	3.1072		1.8173
H14	2.2700	2.9215	2.3128	1.1026	3.6880	4.2113	5.0573	4.7195	4.3845	3.9901	3.1072	2.5204	1.8173

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.482	C1	C2	C6	95.482
C1	C4	C3	84.518	C1	C4	H13	115.983
C1	C4	H14	115.983	C1	C5	C6	84.518
C1	C5	H9	115.983	C1	C5	H10	115.983
C2	C1	C4	95.482	C2	C1	C5	95.482
C2	C3	C4	84.518	C2	C3	H11	115.983
C2	C3	H12	115.983	C2	C6	C5	84.518
C2	C6	H7	115.983	C2	C6	H8	115.983
C3	C2	C6	169.035	C3	C4	H13	113.535
C3	C4	H14	113.535	C4	C1	C5	169.035
C4	C3	H11	113.535	C4	C3	H12	113.535
C5	C6	H7	113.535	C5	C6	H8	113.535
C6	C5	H9	113.535	C6	C5	H10	113.535
H7	C6	H8	110.991	H9	C5	H10	110.991
H11	C3	H12	110.991	H13	C4	H14	110.991

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

using model chemistry: PBEPBE/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	0.030
2	C	0.030
3	C	-0.443
4	C	-0.443
5	C	-0.443
6	C	-0.443
7	H	0.214
8	H	0.214
9	H	0.214
10	H	0.214
11	H	0.214
12	H	0.214
13	H	0.214
14	H	0.214

<r²>	153.016
(<r²>)^1/2	12.370

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

using model chemistry: PBEPBE/3-21G

States and conformations

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