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	hartrees
Energy at 0K	-231.700002
Energy at 298.15K	-231.709902
Nuclear repulsion energy	230.516638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3458	3114	16.50
2	A₁	3340	3008	9.98
3	A₁	3325	2994	67.68
4	A₁	3247	2924	63.28
5	A₁	1742	1569	5.65
6	A₁	1664	1498	0.96
7	A₁	1408	1268	2.05
8	A₁	1240	1116	4.56
9	A₁	1173	1056	0.04
10	A₁	1079	971	0.11
11	A₁	1025	923	1.19
12	A₁	929	836	2.59
13	A₁	583	525	0.62
14	A₂	1381	1244	0.00
15	A₂	1242	1118	0.00
16	A₂	1169	1052	0.00
17	A₂	1071	964	0.00
18	A₂	909	818	0.00
19	A₂	585	526	0.00
20	B₁	3317	2987	47.34
21	B₁	3236	2913	78.78
22	B₁	1635	1472	2.71
23	B₁	1354	1219	0.19
24	B₁	1108	998	9.02
25	B₁	890	801	25.75
26	B₁	802	723	60.36
27	B₁	508	458	13.37
28	B₂	3425	3084	7.53
29	B₂	3333	3001	108.08
30	B₂	1463	1317	20.39
31	B₂	1396	1257	0.04
32	B₂	1368	1232	9.99
33	B₂	1217	1096	5.35
34	B₂	996	897	0.12
35	B₂	906	815	13.80
36	B₂	797	718	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	1.218
C2	0.000	-0.669	1.218
C3	0.000	-1.028	-0.281
C4	0.000	1.028	-0.281
C5	1.069	0.000	-0.812
C6	-1.069	0.000	-0.812
H7	0.000	1.355	2.038
H8	0.000	-1.355	2.038
H9	0.000	-2.066	-0.566
H10	0.000	2.066	-0.566
H11	2.038	0.000	-0.336
H12	-2.038	0.000	-0.336
H13	-1.171	0.000	-1.890
H14	1.171	0.000	-1.890

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3387	2.2650	1.5416	2.3898	2.3898	1.0691	2.1844	3.2657	2.2656	2.6489	2.6489	3.3879	3.3879
C2	1.3387		1.5416	2.2650	2.3898	2.3898	2.1844	1.0691	2.2656	3.2657	2.6489	2.6489	3.3879	3.3879
C3	2.2650	1.5416		2.0568	1.5754	1.5754	3.3258	2.3421	1.0760	3.1075	2.2836	2.2836	2.2396	2.2396
C4	1.5416	2.2650	2.0568		1.5754	1.5754	2.3421	3.3258	3.1075	1.0760	2.2836	2.2836	2.2396	2.2396
C5	2.3898	2.3898	1.5754	1.5754		2.1380	3.3319	3.3319	2.3392	2.3392	1.0797	3.1434	2.4856	1.0828
C6	2.3898	2.3898	1.5754	1.5754	2.1380		3.3319	3.3319	2.3392	2.3392	3.1434	1.0797	1.0828	2.4856
H7	1.0691	2.1844	3.3258	2.3421	3.3319	3.3319		2.7106	4.2995	2.6991	3.4097	3.4097	4.3169	4.3169
H8	2.1844	1.0691	2.3421	3.3258	3.3319	3.3319	2.7106		2.6991	4.2995	3.4097	3.4097	4.3169	4.3169
H9	3.2657	2.2656	1.0760	3.1075	2.3392	2.3392	4.2995	2.6991		4.1321	2.9113	2.9113	2.7188	2.7188
H10	2.2656	3.2657	3.1075	1.0760	2.3392	2.3392	2.6991	4.2995	4.1321		2.9113	2.9113	2.7188	2.7188
H11	2.6489	2.6489	2.2836	2.2836	1.0797	3.1434	3.4097	3.4097	2.9113	2.9113		4.0763	3.5653	1.7798
H12	2.6489	2.6489	2.2836	2.2836	3.1434	1.0797	3.4097	3.4097	2.9113	2.9113	4.0763		1.7798	3.5653
H13	3.3879	3.3879	2.2396	2.2396	2.4856	1.0828	4.3169	4.3169	2.7188	2.7188	3.5653	1.7798		2.3412
H14	3.3879	3.3879	2.2396	2.2396	1.0828	2.4856	4.3169	4.3169	2.7188	2.7188	1.7798	3.5653	2.3412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.467	C1	C2	H8	129.913
C1	C4	C5	100.111	C1	C4	C6	100.111
C1	C4	H10	118.807	C2	C1	C4	103.467
C2	C1	H7	129.913	C2	C3	C5	100.111
C2	C3	C6	100.111	C2	C3	H9	118.807
C3	C2	H8	126.620	C3	C5	C4	81.500
C3	C5	H11	117.423	C3	C5	H14	113.517
C3	C6	C4	81.500	C3	C6	H12	117.423
C3	C6	H13	113.517	C4	C1	H7	126.620
C4	C5	H11	117.423	C4	C5	H14	113.517
C4	C6	H12	117.423	C4	C6	H13	113.517
C5	C3	C6	85.461	C5	C3	H9	122.710
C5	C4	C6	85.461	C5	C4	H10	122.710
C6	C3	H9	122.710	C6	C4	H10	122.710
H11	C5	H14	110.774	H12	C6	H13	110.774

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

using model chemistry: HF/SDD

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	-0.213
2	C	-0.213
3	C	-0.236
4	C	-0.236
5	C	-0.390
6	C	-0.390
7	H	0.230
8	H	0.230
9	H	0.218
10	H	0.218
11	H	0.205
12	H	0.205
13	H	0.187
14	H	0.187

<r²>	121.352
(<r²>)^1/2	11.016

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

using model chemistry: HF/SDD

States and conformations

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