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	hartrees
Energy at 0K	-231.988260
Energy at 298.15K	-231.997820
HF Energy	-231.988260
Nuclear repulsion energy	229.380247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3298	3124	4.79
2	A₁	3213	3044	4.23
3	A₁	3158	2991	25.46
4	A₁	3085	2922	16.01
5	A₁	1636	1550	0.39
6	A₁	1541	1460	0.76
7	A₁	1284	1216	4.16
8	A₁	1157	1096	1.54
9	A₁	1079	1022	0.07
10	A₁	1011	958	0.08
11	A₁	958	907	0.25
12	A₁	874	828	0.94
13	A₁	527	499	0.56
14	A₂	1259	1193	0.00
15	A₂	1138	1078	0.00
16	A₂	1088	1030	0.00
17	A₂	993	940	0.00
18	A₂	858	812	0.00
19	A₂	543	515	0.00
20	B₁	3152	2986	8.59
21	B₁	3077	2914	33.38
22	B₁	1513	1433	1.91
23	B₁	1253	1187	2.93
24	B₁	1011	958	6.10
25	B₁	843	799	8.18
26	B₁	743	704	54.71
27	B₁	475	450	9.27
28	B₂	3269	3096	1.11
29	B₂	3209	3040	37.69
30	B₂	1346	1275	20.80
31	B₂	1291	1223	0.47
32	B₂	1233	1168	11.58
33	B₂	1134	1074	2.37
34	B₂	925	876	0.00
35	B₂	847	803	7.38
36	B₂	746	707	0.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	1.219
C2	0.000	-0.669	1.219
C3	0.000	-1.036	-0.287
C4	0.000	1.036	-0.287
C5	1.080	0.000	-0.810
C6	-1.080	0.000	-0.810
H7	0.000	1.361	2.046
H8	0.000	-1.361	2.046
H9	0.000	-2.082	-0.576
H10	0.000	2.082	-0.576
H11	2.044	0.000	-0.301
H12	-2.044	0.000	-0.301
H13	-1.178	0.000	-1.899
H14	1.178	0.000	-1.899

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3385	2.2746	1.5496	2.3936	2.3936	1.0783	2.1923	3.2846	2.2837	2.6334	2.6334	3.3994	3.3994
C2	1.3385		1.5496	2.2746	2.3936	2.3936	2.1923	1.0783	2.2837	3.2846	2.6334	2.6334	3.3994	3.3994
C3	2.2746	1.5496		2.0712	1.5849	1.5849	3.3445	2.3555	1.0854	3.1308	2.2913	2.2913	2.2491	2.2491
C4	1.5496	2.2746	2.0712		1.5849	1.5849	2.3555	3.3445	3.1308	1.0854	2.2913	2.2913	2.2491	2.2491
C5	2.3936	2.3936	1.5849	1.5849		2.1595	3.3428	3.3428	2.3569	2.3569	1.0902	3.1648	2.5064	1.0936
C6	2.3936	2.3936	1.5849	1.5849	2.1595		3.3428	3.3428	2.3569	2.3569	3.1648	1.0902	1.0936	2.5064
H7	1.0783	2.1923	3.3445	2.3555	3.3428	3.3428		2.7218	4.3274	2.7190	3.3968	3.3968	4.3362	4.3362
H8	2.1923	1.0783	2.3555	3.3445	3.3428	3.3428	2.7218		2.7190	4.3274	3.3968	3.3968	4.3362	4.3362
H9	3.2846	2.2837	1.0854	3.1308	2.3569	2.3569	4.3274	2.7190		4.1638	2.9303	2.9303	2.7336	2.7336
H10	2.2837	3.2846	3.1308	1.0854	2.3569	2.3569	2.7190	4.3274	4.1638		2.9303	2.9303	2.7336	2.7336
H11	2.6334	2.6334	2.2913	2.2913	1.0902	3.1648	3.3968	3.3968	2.9303	2.9303		4.0877	3.5961	1.8177
H12	2.6334	2.6334	2.2913	2.2913	3.1648	1.0902	3.3968	3.3968	2.9303	2.9303	4.0877		1.8177	3.5961
H13	3.3994	3.3994	2.2491	2.2491	2.5064	1.0936	4.3362	4.3362	2.7336	2.7336	3.5961	1.8177		2.3553
H14	3.3994	3.3994	2.2491	2.2491	1.0936	2.5064	4.3362	4.3362	2.7336	2.7336	1.8177	3.5961	2.3553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.675	C1	C2	H8	129.897
C1	C4	C5	99.566	C1	C4	C6	99.566
C1	C4	H10	119.106	C2	C1	C4	103.675
C2	C1	H7	129.897	C2	C3	C5	99.566
C2	C3	C6	99.566	C2	C3	H9	119.106
C3	C2	H8	126.427	C3	C5	C4	81.601
C3	C5	H11	116.643	C3	C5	H14	112.936
C3	C6	C4	81.601	C3	C6	H12	116.643
C3	C6	H13	112.936	C4	C1	H7	126.427
C4	C5	H11	116.643	C4	C5	H14	112.936
C4	C6	H12	116.643	C4	C6	H13	112.936
C5	C3	C6	85.885	C5	C3	H9	122.824
C5	C4	C6	85.885	C5	C4	H10	122.824
C6	C3	H9	122.824	C6	C4	H10	122.824
H11	C5	H14	112.690	H12	C6	H13	112.690

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

using model chemistry: M06-2X/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	-0.400
4	C	-0.400
5	C	-0.243
6	C	-0.243
7	H	0.201
8	H	0.201
9	H	0.181
10	H	0.181
11	H	0.201
12	H	0.201
13	H	0.195
14	H	0.195

<r²>	121.676
(<r²>)^1/2	11.031

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

using model chemistry: M06-2X/3-21G*

States and conformations

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