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	hartrees
Energy at 0K	-233.271793
Energy at 298.15K	-233.279963
Nuclear repulsion energy	218.457768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2963	2954	0.00
2	A_g	1684	1679	0.00
3	A_g	1443	1439	0.00
4	A_g	1159	1156	0.00
5	A_g	823	821	0.00
6	A_g	629	628	0.00
7	A_u	2989	2980	0.00
8	A_u	1109	1105	0.00
9	A_u	971	968	0.00
10	A_u	214	213	0.00
11	B_1g	2955	2946	0.00
12	B_1g	1431	1427	0.00
13	B_1g	1224	1220	0.00
14	B_1g	1099	1096	0.00
15	B_1g	781	778	0.00
16	B_1u	3003	2994	120.13
17	B_1u	1051	1048	1.68
18	B_1u	798	795	0.03
19	B_1u	79	79	11.87
20	B_2g	3004	2995	0.00
21	B_2g	1017	1014	0.00
22	B_2g	733	731	0.00
23	B_2u	2957	2948	112.44
24	B_2u	1434	1429	0.00
25	B_2u	1184	1180	13.44
26	B_2u	879	876	0.29
27	B_2u	385	384	6.53
28	B_3g	2991	2982	0.00
29	B_3g	1131	1128	0.00
30	B_3g	1023	1020	0.00
31	B_3g	404	402	0.00
32	B_3u	2957	2948	193.23
33	B_3u	1444	1440	3.34
34	B_3u	1193	1189	0.32
35	B_3u	1152	1149	0.02
36	B_3u	758	756	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.662	0.000
C2	0.000	-0.662	0.000
C3	1.534	-0.809	0.000
C4	1.534	0.809	0.000
C5	-1.534	0.809	0.000
C6	-1.534	-0.809	0.000
H7	-1.987	-1.261	0.892
H8	-1.987	-1.261	-0.892
H9	-1.987	1.261	0.892
H10	-1.987	1.261	-0.892
H11	1.987	-1.261	0.892
H12	1.987	-1.261	-0.892
H13	1.987	1.261	0.892
H14	1.987	1.261	-0.892

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3242	2.1251	1.5406	1.5406	2.1251	2.9052	2.9052	2.2585	2.2585	2.9052	2.9052	2.2585	2.2585
C2	1.3242		1.5406	2.1251	2.1251	1.5406	2.2585	2.2585	2.9052	2.9052	2.2585	2.2585	2.9052	2.9052
C3	2.1251	1.5406		1.6179	3.4677	3.0672	3.6594	3.6594	4.1799	4.1799	1.0979	1.0979	2.2991	2.2991
C4	1.5406	2.1251	1.6179		3.0672	3.4677	4.1799	4.1799	3.6594	3.6594	2.2991	2.2991	1.0979	1.0979
C5	1.5406	2.1251	3.4677	3.0672		1.6179	2.2991	2.2991	1.0979	1.0979	4.1799	4.1799	3.6594	3.6594
C6	2.1251	1.5406	3.0672	3.4677	1.6179		1.0979	1.0979	2.2991	2.2991	3.6594	3.6594	4.1799	4.1799
H7	2.9052	2.2585	3.6594	4.1799	2.2991	1.0979		1.7842	2.5220	3.0893	3.9731	4.3553	4.7059	5.0328
H8	2.9052	2.2585	3.6594	4.1799	2.2991	1.0979	1.7842		3.0893	2.5220	4.3553	3.9731	5.0328	4.7059
H9	2.2585	2.9052	4.1799	3.6594	1.0979	2.2991	2.5220	3.0893		1.7842	4.7059	5.0328	3.9731	4.3553
H10	2.2585	2.9052	4.1799	3.6594	1.0979	2.2991	3.0893	2.5220	1.7842		5.0328	4.7059	4.3553	3.9731
H11	2.9052	2.2585	1.0979	2.2991	4.1799	3.6594	3.9731	4.3553	4.7059	5.0328		1.7842	2.5220	3.0893
H12	2.9052	2.2585	1.0979	2.2991	4.1799	3.6594	4.3553	3.9731	5.0328	4.7059	1.7842		3.0893	2.5220
H13	2.2585	2.9052	2.2991	1.0979	3.6594	4.1799	4.7059	5.0328	3.9731	4.3553	2.5220	3.0893		1.7842
H14	2.2585	2.9052	2.2991	1.0979	3.6594	4.1799	5.0328	4.7059	4.3553	3.9731	3.0893	2.5220	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.471	C1	C2	C6	95.471
C1	C4	C3	84.529	C1	C4	H13	116.740
C1	C4	H14	116.740	C1	C5	C6	84.529
C1	C5	H9	116.740	C1	C5	H10	116.740
C2	C1	C4	95.471	C2	C1	C5	95.471
C2	C3	C4	84.529	C2	C3	H11	116.740
C2	C3	H12	116.740	C2	C6	C5	84.529
C2	C6	H7	116.740	C2	C6	H8	116.740
C3	C2	C6	169.058	C3	C4	H13	114.314
C3	C4	H14	114.314	C4	C1	C5	169.058
C4	C3	H11	114.314	C4	C3	H12	114.314
C5	C6	H7	114.314	C5	C6	H8	114.314
C6	C5	H9	114.314	C6	C5	H10	114.314
H7	C6	H8	108.694	H9	C5	H10	108.694
H11	C3	H12	108.694	H13	C4	H14	108.694

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

using model chemistry: BLYP/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	0.010
2	C	0.010
3	C	-0.162
4	C	-0.162
5	C	-0.162
6	C	-0.162
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.078
11	H	0.078
12	H	0.078
13	H	0.078
14	H	0.078

<r²>	151.281
(<r²>)^1/2	12.300

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

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