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	hartrees
Energy at 0K	-233.359124
Energy at 298.15K	-233.368633
Nuclear repulsion energy	231.736467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3114	14.36
2	A₁	3144	3000	15.09
3	A₁	3140	2997	47.87
4	A₁	3071	2931	47.57
5	A₁	1645	1570	1.68
6	A₁	1528	1459	0.32
7	A₁	1286	1227	3.23
8	A₁	1154	1101	1.94
9	A₁	1073	1024	0.04
10	A₁	1010	964	0.19
11	A₁	970	926	0.02
12	A₁	862	823	1.89
13	A₁	532	508	0.48
14	A₂	1233	1177	0.00
15	A₂	1122	1071	0.00
16	A₂	1079	1030	0.00
17	A₂	916	874	0.00
18	A₂	864	824	0.00
19	A₂	542	517	0.00
20	B₁	3135	2992	38.67
21	B₁	3061	2921	68.45
22	B₁	1494	1426	2.26
23	B₁	1243	1186	3.22
24	B₁	1014	968	3.17
25	B₁	842	803	4.78
26	B₁	689	658	52.32
27	B₁	452	432	10.49
28	B₂	3236	3088	9.36
29	B₂	3141	2998	99.41
30	B₂	1345	1284	17.81
31	B₂	1265	1207	1.07
32	B₂	1240	1184	12.55
33	B₂	1118	1067	3.99
34	B₂	927	885	0.15
35	B₂	865	825	9.68
36	B₂	744	710	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	1.209
C2	0.000	-0.667	1.209
C3	0.000	-1.017	-0.280
C4	0.000	1.017	-0.280
C5	1.059	0.000	-0.804
C6	-1.059	0.000	-0.804
H7	0.000	1.362	2.037
H8	0.000	-1.362	2.037
H9	0.000	-2.067	-0.572
H10	0.000	2.067	-0.572
H11	2.038	0.000	-0.322
H12	-2.038	0.000	-0.322
H13	-1.157	0.000	-1.893
H14	1.157	0.000	-1.893

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3335	2.2475	1.5290	2.3695	2.3695	1.0812	2.1912	3.2624	2.2652	2.6347	2.6347	3.3769	3.3769
C2	1.3335		1.5290	2.2475	2.3695	2.3695	2.1912	1.0812	2.2652	3.2624	2.6347	2.6347	3.3769	3.3769
C3	2.2475	1.5290		2.0348	1.5590	1.5590	3.3206	2.3418	1.0893	3.0979	2.2784	2.2784	2.2309	2.2309
C4	1.5290	2.2475	2.0348		1.5590	1.5590	2.3418	3.3206	3.0979	1.0893	2.2784	2.2784	2.2309	2.2309
C5	2.3695	2.3695	1.5590	1.5590		2.1173	3.3231	3.3231	2.3336	2.3336	1.0915	3.1340	2.4690	1.0938
C6	2.3695	2.3695	1.5590	1.5590	2.1173		3.3231	3.3231	2.3336	2.3336	3.1340	1.0915	1.0938	2.4690
H7	1.0812	2.1912	3.3206	2.3418	3.3231	3.3231		2.7240	4.3084	2.7023	3.4019	3.4019	4.3169	4.3169
H8	2.1912	1.0812	2.3418	3.3206	3.3231	3.3231	2.7240		2.7023	4.3084	3.4019	3.4019	4.3169	4.3169
H9	3.2624	2.2652	1.0893	3.0979	2.3336	2.3336	4.3084	2.7023		4.1334	2.9134	2.9134	2.7119	2.7119
H10	2.2652	3.2624	3.0979	1.0893	2.3336	2.3336	2.7023	4.3084	4.1334		2.9134	2.9134	2.7119	2.7119
H11	2.6347	2.6347	2.2784	2.2784	1.0915	3.1340	3.4019	3.4019	2.9134	2.9134		4.0763	3.5605	1.8013
H12	2.6347	2.6347	2.2784	2.2784	3.1340	1.0915	3.4019	3.4019	2.9134	2.9134	4.0763		1.8013	3.5605
H13	3.3769	3.3769	2.2309	2.2309	2.4690	1.0938	4.3169	4.3169	2.7119	2.7119	3.5605	1.8013		2.3139
H14	3.3769	3.3769	2.2309	2.2309	1.0938	2.4690	4.3169	4.3169	2.7119	2.7119	1.8013	3.5605	2.3139

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.257	C1	C2	H8	130.021
C1	C4	C5	100.224	C1	C4	C6	100.224
C1	C4	H10	118.834	C2	C1	C4	103.257
C2	C1	H7	130.021	C2	C3	C5	100.224
C2	C3	C6	100.224	C2	C3	H9	118.834
C3	C2	H8	126.723	C3	C5	C4	81.476
C3	C5	H11	117.459	C3	C5	H14	113.315
C3	C6	C4	81.476	C3	C6	H12	117.459
C3	C6	H13	113.315	C4	C1	H7	126.723
C4	C5	H11	117.459	C4	C5	H14	113.315
C4	C6	H12	117.459	C4	C6	H13	113.315
C5	C3	C6	85.543	C5	C3	H9	122.573
C5	C4	C6	85.543	C5	C4	H10	122.573
C6	C3	H9	122.573	C6	C4	H10	122.573
H11	C5	H14	111.024	H12	C6	H13	111.024

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

using model chemistry: mPW1PW91/6-311G*

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	-0.159
2	C	-0.159
3	C	-0.290
4	C	-0.290
5	C	-0.368
6	C	-0.368
7	H	0.196
8	H	0.196
9	H	0.186
10	H	0.186
11	H	0.217
12	H	0.217
13	H	0.217
14	H	0.217

<r²>	119.770
(<r²>)^1/2	10.944

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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