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	hartrees
Energy at 0K	-232.097187
Energy at 298.15K	-232.106689
Nuclear repulsion energy	228.921047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3157	9.75
2	A₁	3175	3063	6.51
3	A₁	3159	3048	29.39
4	A₁	3080	2972	36.45
5	A₁	1614	1557	0.45
6	A₁	1543	1489	0.47
7	A₁	1273	1229	3.54
8	A₁	1151	1110	1.46
9	A₁	1076	1038	0.02
10	A₁	1003	968	0.00
11	A₁	935	902	0.20
12	A₁	864	834	0.94
13	A₁	522	503	0.61
14	A₂	1252	1208	0.00
15	A₂	1119	1080	0.00
16	A₂	1090	1052	0.00
17	A₂	957	924	0.00
18	A₂	829	800	0.00
19	A₂	540	521	0.00
20	B₁	3154	3043	27.79
21	B₁	3070	2962	37.51
22	B₁	1516	1463	1.20
23	B₁	1233	1190	2.04
24	B₁	1006	971	4.61
25	B₁	817	788	9.18
26	B₁	720	695	47.45
27	B₁	470	453	8.57
28	B₂	3242	3128	4.17
29	B₂	3170	3058	57.52
30	B₂	1337	1290	17.78
31	B₂	1288	1242	0.49
32	B₂	1225	1182	9.57
33	B₂	1134	1094	3.24
34	B₂	913	881	0.01
35	B₂	829	800	6.65
36	B₂	731	705	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	1.221
C2	0.000	-0.671	1.221
C3	0.000	-1.038	-0.286
C4	0.000	1.038	-0.286
C5	1.083	0.000	-0.812
C6	-1.083	0.000	-0.812
H7	0.000	1.363	2.048
H8	0.000	-1.363	2.048
H9	0.000	-2.085	-0.576
H10	0.000	2.085	-0.576
H11	2.049	0.000	-0.305
H12	-2.049	0.000	-0.305
H13	-1.182	0.000	-1.902
H14	1.182	0.000	-1.902

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3412	2.2785	1.5512	2.3985	2.3985	1.0794	2.1959	3.2898	2.2868	2.6407	2.6407	3.4055	3.4055
C2	1.3412		1.5512	2.2785	2.3985	2.3985	2.1959	1.0794	2.2868	3.2898	2.6407	2.6407	3.4055	3.4055
C3	2.2785	1.5512		2.0766	1.5894	1.5894	3.3495	2.3573	1.0863	3.1369	2.2968	2.2968	2.2552	2.2552
C4	1.5512	2.2785	2.0766		1.5894	1.5894	2.3573	3.3495	3.1369	1.0863	2.2968	2.2968	2.2552	2.2552
C5	2.3985	2.3985	1.5894	1.5894		2.1653	3.3484	3.3484	2.3613	2.3613	1.0910	3.1721	2.5134	1.0946
C6	2.3985	2.3985	1.5894	1.5894	2.1653		3.3484	3.3484	2.3613	2.3613	3.1721	1.0910	1.0946	2.5134
H7	1.0794	2.1959	3.3495	2.3573	3.3484	3.3484		2.7266	4.3337	2.7220	3.4049	3.4049	4.3430	4.3430
H8	2.1959	1.0794	2.3573	3.3495	3.3484	3.3484	2.7266		2.7220	4.3337	3.4049	3.4049	4.3430	4.3430
H9	3.2898	2.2868	1.0863	3.1369	2.3613	2.3613	4.3337	2.7220		4.1704	2.9358	2.9358	2.7392	2.7392
H10	2.2868	3.2898	3.1369	1.0863	2.3613	2.3613	2.7220	4.3337	4.1704		2.9358	2.9358	2.7392	2.7392
H11	2.6407	2.6407	2.2968	2.2968	1.0910	3.1721	3.4049	3.4049	2.9358	2.9358		4.0973	3.6040	1.8171
H12	2.6407	2.6407	2.2968	2.2968	3.1721	1.0910	3.4049	3.4049	2.9358	2.9358	4.0973		1.8171	3.6040
H13	3.4055	3.4055	2.2552	2.2552	2.5134	1.0946	4.3430	4.3430	2.7392	2.7392	3.6040	1.8171		2.3642
H14	3.4055	3.4055	2.2552	2.2552	1.0946	2.5134	4.3430	4.3430	2.7392	2.7392	1.8171	3.6040	2.3642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.712	C1	C2	H8	129.923
C1	C4	C5	99.577	C1	C4	C6	99.577
C1	C4	H10	119.185	C2	C1	C4	103.712
C2	C1	H7	129.923	C2	C3	C5	99.577
C2	C3	C6	99.577	C2	C3	H9	119.185
C3	C2	H8	126.366	C3	C5	C4	81.574
C3	C5	H11	116.706	C3	C5	H14	113.027
C3	C6	C4	81.574	C3	C6	H12	116.706
C3	C6	H13	113.027	C4	C1	H7	126.366
C4	C5	H11	116.706	C4	C5	H14	113.027
C4	C6	H12	116.706	C4	C6	H13	113.027
C5	C3	C6	85.865	C5	C3	H9	122.776
C5	C4	C6	85.865	C5	C4	H10	122.776
C6	C3	H9	122.776	C6	C4	H10	122.776
H11	C5	H14	112.483	H12	C6	H13	112.483

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

using model chemistry: B3LYP/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	ESP
1	C	-0.109	-0.251
2	C	-0.109	-0.251
3	C	-0.354	0.154
4	C	-0.354	0.154
5	C	-0.239	-0.392
6	C	-0.239	-0.402
7	H	0.176	0.164
8	H	0.176	0.164
9	H	0.156	0.055
10	H	0.156	0.055
11	H	0.188	0.141
12	H	0.188	0.144
13	H	0.182	0.134
14	H	0.182	0.131

	x	y	z	Total
	0.000	0.000	-0.181	0.181
CHELPG
AIM
ESP	0.003	0.000	-0.190	0.190

<r²>	122.003
(<r²>)^1/2	11.046

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

using model chemistry: B3LYP/3-21G

States and conformations

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