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	hartrees
Energy at 0K	-233.238030
Energy at 298.15K	-233.246168
HF Energy	-233.238030
Nuclear repulsion energy	219.299159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2985	2939	0.00
2	A_g	1689	1663	0.00
3	A_g	1446	1424	0.00
4	A_g	1165	1147	0.00
5	A_g	830	817	0.00
6	A_g	639	629	0.00
7	A_u	3018	2972	0.00
8	A_u	1115	1098	0.00
9	A_u	974	959	0.00
10	A_u	210	207	0.00
11	B_1g	2976	2931	0.00
12	B_1g	1432	1410	0.00
13	B_1g	1236	1218	0.00
14	B_1g	1112	1095	0.00
15	B_1g	790	778	0.00
16	B_1u	3033	2986	124.20
17	B_1u	1058	1042	2.81
18	B_1u	800	788	0.12
19	B_1u	52	52	13.52
20	B_2g	3033	2987	0.00
21	B_2g	1026	1010	0.00
22	B_2g	731	720	0.00
23	B_2u	2979	2933	122.35
24	B_2u	1435	1413	0.10
25	B_2u	1187	1169	14.31
26	B_2u	874	860	0.15
27	B_2u	383	377	6.83
28	B_3g	3020	2974	0.00
29	B_3g	1139	1121	0.00
30	B_3g	1026	1010	0.00
31	B_3g	400	394	0.00
32	B_3u	2979	2934	216.75
33	B_3u	1447	1425	2.50
34	B_3u	1215	1196	0.40
35	B_3u	1158	1141	0.07
36	B_3u	774	762	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.662	0.000
C2	0.000	-0.662	0.000
C3	1.527	-0.805	0.000
C4	1.527	0.805	0.000
C5	-1.527	0.805	0.000
C6	-1.527	-0.805	0.000
H7	-1.979	-1.255	0.891
H8	-1.979	-1.255	-0.891
H9	-1.979	1.255	0.891
H10	-1.979	1.255	-0.891
H11	1.979	-1.255	0.891
H12	1.979	-1.255	-0.891
H13	1.979	1.255	0.891
H14	1.979	1.255	-0.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3231	2.1168	1.5335	1.5335	2.1168	2.8954	2.8954	2.2499	2.2499	2.8954	2.8954	2.2499	2.2499
C2	1.3231		1.5335	2.1168	2.1168	1.5335	2.2499	2.2499	2.8954	2.8954	2.2499	2.2499	2.8954	2.8954
C3	2.1168	1.5335		1.6093	3.4517	3.0535	3.6449	3.6449	4.1624	4.1624	1.0961	1.0961	2.2893	2.2893
C4	1.5335	2.1168	1.6093		3.0535	3.4517	4.1624	4.1624	3.6449	3.6449	2.2893	2.2893	1.0961	1.0961
C5	1.5335	2.1168	3.4517	3.0535		1.6093	2.2893	2.2893	1.0961	1.0961	4.1624	4.1624	3.6449	3.6449
C6	2.1168	1.5335	3.0535	3.4517	1.6093		1.0961	1.0961	2.2893	2.2893	3.6449	3.6449	4.1624	4.1624
H7	2.8954	2.2499	3.6449	4.1624	2.2893	1.0961		1.7823	2.5102	3.0786	3.9575	4.3403	4.6864	5.0139
H8	2.8954	2.2499	3.6449	4.1624	2.2893	1.0961	1.7823		3.0786	2.5102	4.3403	3.9575	5.0139	4.6864
H9	2.2499	2.8954	4.1624	3.6449	1.0961	2.2893	2.5102	3.0786		1.7823	4.6864	5.0139	3.9575	4.3403
H10	2.2499	2.8954	4.1624	3.6449	1.0961	2.2893	3.0786	2.5102	1.7823		5.0139	4.6864	4.3403	3.9575
H11	2.8954	2.2499	1.0961	2.2893	4.1624	3.6449	3.9575	4.3403	4.6864	5.0139		1.7823	2.5102	3.0786
H12	2.8954	2.2499	1.0961	2.2893	4.1624	3.6449	4.3403	3.9575	5.0139	4.6864	1.7823		3.0786	2.5102
H13	2.2499	2.8954	2.2893	1.0961	3.6449	4.1624	4.6864	5.0139	3.9575	4.3403	2.5102	3.0786		1.7823
H14	2.2499	2.8954	2.2893	1.0961	3.6449	4.1624	5.0139	4.6864	4.3403	3.9575	3.0786	2.5102	1.7823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.356	C1	C2	C6	95.356
C1	C4	C3	84.644	C1	C4	H13	116.674
C1	C4	H14	116.674	C1	C5	C6	84.644
C1	C5	H9	116.674	C1	C5	H10	116.674
C2	C1	C4	95.356	C2	C1	C5	95.356
C2	C3	C4	84.644	C2	C3	H11	116.674
C2	C3	H12	116.674	C2	C6	C5	84.644
C2	C6	H7	116.674	C2	C6	H8	116.674
C3	C2	C6	169.289	C3	C4	H13	114.265
C3	C4	H14	114.265	C4	C1	C5	169.289
C4	C3	H11	114.265	C4	C3	H12	114.265
C5	C6	H7	114.265	C5	C6	H8	114.265
C6	C5	H9	114.265	C6	C5	H10	114.265
H7	C6	H8	108.793	H9	C5	H10	108.793
H11	C3	H12	108.793	H13	C4	H14	108.793

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

using model chemistry: B97D3/aug-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	0.421
2	C	0.421
3	C	-0.484
4	C	-0.484
5	C	-0.484
6	C	-0.484
7	H	0.137
8	H	0.137
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.137
13	H	0.137
14	H	0.137

<r²>	150.034
(<r²>)^1/2	12.249

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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