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	hartrees
Energy at 0K	-232.019936
Energy at 298.15K	-232.029464
Nuclear repulsion energy	229.429441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3282	3154	8.34
2	A₁	3185	3061	5.93
3	A₁	3168	3045	26.28
4	A₁	3084	2965	34.91
5	A₁	1620	1557	0.33
6	A₁	1533	1474	0.92
7	A₁	1275	1225	5.16
8	A₁	1151	1106	1.94
9	A₁	1074	1033	0.03
10	A₁	1008	969	0.09
11	A₁	951	914	0.20
12	A₁	870	837	0.99
13	A₁	519	499	0.74
14	A₂	1251	1203	0.00
15	A₂	1123	1080	0.00
16	A₂	1090	1048	0.00
17	A₂	959	922	0.00
18	A₂	849	816	0.00
19	A₂	541	520	0.00
20	B₁	3163	3040	24.78
21	B₁	3075	2955	36.70
22	B₁	1505	1446	2.23
23	B₁	1236	1188	3.45
24	B₁	1003	964	5.80
25	B₁	831	799	8.12
26	B₁	724	696	55.64
27	B₁	470	452	9.39
28	B₂	3251	3125	3.52
29	B₂	3180	3056	52.80
30	B₂	1335	1283	21.63
31	B₂	1284	1235	0.33
32	B₂	1227	1179	12.78
33	B₂	1134	1090	3.16
34	B₂	920	885	0.01
35	B₂	841	808	7.91
36	B₂	741	712	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	1.217
C2	0.000	-0.671	1.217
C3	0.000	-1.035	-0.287
C4	0.000	1.035	-0.287
C5	1.079	0.000	-0.808
C6	-1.079	0.000	-0.808
H7	0.000	1.364	2.045
H8	0.000	-1.364	2.045
H9	0.000	-2.083	-0.578
H10	0.000	2.083	-0.578
H11	2.045	0.000	-0.298
H12	-2.045	0.000	-0.298
H13	-1.179	0.000	-1.900
H14	1.179	0.000	-1.900

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3417	2.2739	1.5468	2.3903	2.3903	1.0804	2.1970	3.2866	2.2832	2.6316	2.6316	3.3986	3.3986
C2	1.3417		1.5468	2.2739	2.3903	2.3903	2.1970	1.0804	2.2832	3.2866	2.6316	2.6316	3.3986	3.3986
C3	2.2739	1.5468		2.0704	1.5836	1.5836	3.3458	2.3552	1.0873	3.1316	2.2921	2.2921	2.2501	2.2501
C4	1.5468	2.2739	2.0704		1.5836	1.5836	2.3552	3.3458	3.1316	1.0873	2.2921	2.2921	2.2501	2.2501
C5	2.3903	2.3903	1.5836	1.5836		2.1582	3.3417	3.3417	2.3570	2.3570	1.0924	3.1655	2.5081	1.0961
C6	2.3903	2.3903	1.5836	1.5836	2.1582		3.3417	3.3417	2.3570	2.3570	3.1655	1.0924	1.0961	2.5081
H7	1.0804	2.1970	3.3458	2.3552	3.3417	3.3417		2.7277	4.3313	2.7198	3.3960	3.3960	4.3374	4.3374
H8	2.1970	1.0804	2.3552	3.3458	3.3417	3.3417	2.7277		2.7198	4.3313	3.3960	3.3960	4.3374	4.3374
H9	3.2866	2.2832	1.0873	3.1316	2.3570	2.3570	4.3313	2.7198		4.1657	2.9323	2.9323	2.7342	2.7342
H10	2.2832	3.2866	3.1316	1.0873	2.3570	2.3570	2.7198	4.3313	4.1657		2.9323	2.9323	2.7342	2.7342
H11	2.6316	2.6316	2.2921	2.2921	1.0924	3.1655	3.3960	3.3960	2.9323	2.9323		4.0900	3.5999	1.8209
H12	2.6316	2.6316	2.2921	2.2921	3.1655	1.0924	3.3960	3.3960	2.9323	2.9323	4.0900		1.8209	3.5999
H13	3.3986	3.3986	2.2501	2.2501	2.5081	1.0961	4.3374	4.3374	2.7342	2.7342	3.5999	1.8209		2.3580
H14	3.3986	3.3986	2.2501	2.2501	1.0961	2.5081	4.3374	4.3374	2.7342	2.7342	1.8209	3.5999	2.3580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.624	C1	C2	H8	129.899
C1	C4	C5	99.552	C1	C4	C6	99.552
C1	C4	H10	119.142	C2	C1	C4	103.624
C2	C1	H7	129.899	C2	C3	C5	99.552
C2	C3	C6	99.552	C2	C3	H9	119.142
C3	C2	H8	126.477	C3	C5	C4	81.642
C3	C5	H11	116.664	C3	C5	H14	112.950
C3	C6	C4	81.642	C3	C6	H12	116.664
C3	C6	H13	112.950	C4	C1	H7	126.477
C4	C5	H11	116.664	C4	C5	H14	112.950
C4	C6	H12	116.664	C4	C6	H13	112.950
C5	C3	C6	85.908	C5	C3	H9	122.806
C5	C4	C6	85.908	C5	C4	H10	122.806
C6	C3	H9	122.806	C6	C4	H10	122.806
H11	C5	H14	112.615	H12	C6	H13	112.615

All results from a given calculation for C₆H₈ (Bicyclo[2.1.1]hex-2-ene)

using model chemistry: B3PW91/3-21G

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	-0.134
2	C	-0.134
3	C	-0.397
4	C	-0.397
5	C	-0.280
6	C	-0.280
7	H	0.205
8	H	0.205
9	H	0.185
10	H	0.185
11	H	0.214
12	H	0.214
13	H	0.207
14	H	0.207

<r²>	121.392
(<r²>)^1/2	11.018

All results from a given calculation for C6H8 (Bicyclo[2.1.1]hex-2-ene)

using model chemistry: B3PW91/3-21G

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[2.1.1]hex-2-ene)