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	hartrees
Energy at 0K	-231.790341
Energy at 298.15K	-231.799125
Nuclear repulsion energy	221.316282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3184	2893	0.00
2	A_g	1909	1735	0.00
3	A_g	1614	1467	0.00
4	A_g	1332	1210	0.00
5	A_g	936	850	0.00
6	A_g	713	647	0.00
7	A_u	3208	2915	0.00
8	A_u	1254	1139	0.00
9	A_u	1089	989	0.00
10	A_u	239	217	0.00
11	B_1g	3171	2881	0.00
12	B_1g	1592	1447	0.00
13	B_1g	1409	1280	0.00
14	B_1g	1248	1134	0.00
15	B_1g	865	786	0.00
16	B_1u	3225	2931	142.07
17	B_1u	1188	1080	5.76
18	B_1u	883	803	0.08
19	B_1u	128	116	15.64
20	B_2g	3227	2932	0.00
21	B_2g	1139	1035	0.00
22	B_2g	814	740	0.00
23	B_2u	3173	2883	134.81
24	B_2u	1594	1449	0.00
25	B_2u	1345	1222	14.66
26	B_2u	1004	912	1.06
27	B_2u	434	395	6.97
28	B_3g	3210	2916	0.00
29	B_3g	1278	1161	0.00
30	B_3g	1158	1052	0.00
31	B_3g	445	405	0.00
32	B_3u	3179	2888	207.84
33	B_3u	1613	1465	4.62
34	B_3u	1347	1224	5.75
35	B_3u	1319	1198	2.89
36	B_3u	878	798	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.647	0.000
C2	0.000	-0.647	0.000
C3	1.518	-0.797	0.000
C4	1.518	0.797	0.000
C5	-1.518	0.797	0.000
C6	-1.518	-0.797	0.000
H7	-1.962	-1.245	0.881
H8	-1.962	-1.245	-0.881
H9	-1.962	1.245	0.881
H10	-1.962	1.245	-0.881
H11	1.962	-1.245	0.881
H12	1.962	-1.245	-0.881
H13	1.962	1.245	0.881
H14	1.962	1.245	-0.881

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2944	2.0954	1.5257	1.5257	2.0954	2.8645	2.8645	2.2319	2.2319	2.8645	2.8645	2.2319	2.2319
C2	1.2944		1.5257	2.0954	2.0954	1.5257	2.2319	2.2319	2.8645	2.8645	2.2319	2.2319	2.8645	2.8645
C3	2.0954	1.5257		1.5939	3.4295	3.0367	3.6176	3.6176	4.1300	4.1300	1.0832	1.0832	2.2679	2.2679
C4	1.5257	2.0954	1.5939		3.0367	3.4295	4.1300	4.1300	3.6176	3.6176	2.2679	2.2679	1.0832	1.0832
C5	1.5257	2.0954	3.4295	3.0367		1.5939	2.2679	2.2679	1.0832	1.0832	4.1300	4.1300	3.6176	3.6176
C6	2.0954	1.5257	3.0367	3.4295	1.5939		1.0832	1.0832	2.2679	2.2679	3.6176	3.6176	4.1300	4.1300
H7	2.8645	2.2319	3.6176	4.1300	2.2679	1.0832		1.7616	2.4907	3.0507	3.9232	4.3005	4.6470	4.9697
H8	2.8645	2.2319	3.6176	4.1300	2.2679	1.0832	1.7616		3.0507	2.4907	4.3005	3.9232	4.9697	4.6470
H9	2.2319	2.8645	4.1300	3.6176	1.0832	2.2679	2.4907	3.0507		1.7616	4.6470	4.9697	3.9232	4.3005
H10	2.2319	2.8645	4.1300	3.6176	1.0832	2.2679	3.0507	2.4907	1.7616		4.9697	4.6470	4.3005	3.9232
H11	2.8645	2.2319	1.0832	2.2679	4.1300	3.6176	3.9232	4.3005	4.6470	4.9697		1.7616	2.4907	3.0507
H12	2.8645	2.2319	1.0832	2.2679	4.1300	3.6176	4.3005	3.9232	4.9697	4.6470	1.7616		3.0507	2.4907
H13	2.2319	2.8645	2.2679	1.0832	3.6176	4.1300	4.6470	4.9697	3.9232	4.3005	2.4907	3.0507		1.7616
H14	2.2319	2.8645	2.2679	1.0832	3.6176	4.1300	4.9697	4.6470	4.3005	3.9232	3.0507	2.4907	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.632	C1	C2	C6	95.632
C1	C4	C3	84.368	C1	C4	H13	116.606
C1	C4	H14	116.606	C1	C5	C6	84.368
C1	C5	H9	116.606	C1	C5	H10	116.606
C2	C1	C4	95.632	C2	C1	C5	95.632
C2	C3	C4	84.368	C2	C3	H11	116.606
C2	C3	H12	116.606	C2	C6	C5	84.368
C2	C6	H7	116.606	C2	C6	H8	116.606
C3	C2	C6	168.737	C3	C4	H13	114.455
C3	C4	H14	114.455	C4	C1	C5	168.737
C4	C3	H11	114.455	C4	C3	H12	114.455
C5	C6	H7	114.455	C5	C6	H8	114.455
C6	C5	H9	114.455	C6	C5	H10	114.455
H7	C6	H8	108.805	H9	C5	H10	108.805
H11	C3	H12	108.805	H13	C4	H14	108.805

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.044
2	C	-0.044
3	C	-0.253
4	C	-0.253
5	C	-0.253
6	C	-0.253
7	H	0.138
8	H	0.138
9	H	0.138
10	H	0.138
11	H	0.138
12	H	0.138
13	H	0.138
14	H	0.138

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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