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	hartrees
Energy at 0K	-231.853408
Energy at 298.15K	-231.863258
HF Energy	-231.853408
Nuclear repulsion energy	232.525462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3381	3058	9.95
2	A₁	3254	2943	15.31
3	A₁	3244	2935	55.87
4	A₁	3187	2883	56.56
5	A₁	1756	1588	7.45
6	A₁	1645	1488	0.00
7	A₁	1398	1265	1.31
8	A₁	1229	1112	1.43
9	A₁	1157	1047	0.01
10	A₁	1066	964	0.22
11	A₁	1012	915	0.40
12	A₁	914	827	2.76
13	A₁	574	519	0.34
14	A₂	1346	1218	0.00
15	A₂	1224	1107	0.00
16	A₂	1155	1045	0.00
17	A₂	1052	952	0.00
18	A₂	901	815	0.00
19	A₂	577	522	0.00
20	B₁	3237	2928	45.59
21	B₁	3174	2872	68.05
22	B₁	1609	1456	1.41
23	B₁	1353	1224	0.58
24	B₁	1091	987	3.54
25	B₁	886	802	10.98
26	B₁	774	700	54.76
27	B₁	491	444	10.83
28	B₂	3353	3033	7.13
29	B₂	3249	2939	113.00
30	B₂	1456	1317	18.21
31	B₂	1374	1243	0.70
32	B₂	1354	1225	9.70
33	B₂	1200	1085	5.23
34	B₂	976	883	0.52
35	B₂	901	815	8.06
36	B₂	785	710	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.659	1.210
C2	0.000	-0.659	1.210
C3	0.000	-1.014	-0.279
C4	0.000	1.014	-0.279
C5	1.057	0.000	-0.805
C6	-1.057	0.000	-0.805
H7	0.000	1.344	2.032
H8	0.000	-1.344	2.032
H9	0.000	-2.055	-0.564
H10	0.000	2.055	-0.564
H11	2.030	0.000	-0.335
H12	-2.030	0.000	-0.335
H13	-1.150	0.000	-1.885
H14	1.150	0.000	-1.885

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3185	2.2400	1.5307	2.3688	2.3688	1.0706	2.1659	3.2421	2.2567	2.6349	2.6349	3.3663	3.3663
C2	1.3185		1.5307	2.2400	2.3688	2.3688	2.1659	1.0706	2.2567	3.2421	2.6349	2.6349	3.3663	3.3663
C3	2.2400	1.5307		2.0284	1.5562	1.5562	3.3025	2.3351	1.0788	3.0822	2.2701	2.2701	2.2200	2.2200
C4	1.5307	2.2400	2.0284		1.5562	1.5562	2.3351	3.3025	3.0822	1.0788	2.2701	2.2701	2.2200	2.2200
C5	2.3688	2.3688	1.5562	1.5562		2.1135	3.3129	3.3129	2.3232	2.3232	1.0810	3.1225	2.4568	1.0834
C6	2.3688	2.3688	1.5562	1.5562	2.1135		3.3129	3.3129	2.3232	2.3232	3.1225	1.0810	1.0834	2.4568
H7	1.0706	2.1659	3.3025	2.3351	3.3129	3.3129		2.6889	4.2772	2.6915	3.3961	3.3961	4.2979	4.2979
H8	2.1659	1.0706	2.3351	3.3025	3.3129	3.3129	2.6889		2.6915	4.2772	3.3961	3.3961	4.2979	4.2979
H9	3.2421	2.2567	1.0788	3.0822	2.3232	2.3232	4.2772	2.6915		4.1097	2.8976	2.8976	2.7000	2.7000
H10	2.2567	3.2421	3.0822	1.0788	2.3232	2.3232	2.6915	4.2772	4.1097		2.8976	2.8976	2.7000	2.7000
H11	2.6349	2.6349	2.2701	2.2701	1.0810	3.1225	3.3961	3.3961	2.8976	2.8976		4.0604	3.5378	1.7818
H12	2.6349	2.6349	2.2701	2.2701	3.1225	1.0810	3.3961	3.3961	2.8976	2.8976	4.0604		1.7818	3.5378
H13	3.3663	3.3663	2.2200	2.2200	2.4568	1.0834	4.2979	4.2979	2.7000	2.7000	3.5378	1.7818		2.3006
H14	3.3663	3.3663	2.2200	2.2200	1.0834	2.4568	4.2979	4.2979	2.7000	2.7000	1.7818	3.5378	2.3006

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.409	C1	C2	H8	129.793
C1	C4	C5	100.228	C1	C4	C6	100.228
C1	C4	H10	118.696	C2	C1	C4	103.409
C2	C1	H7	129.793	C2	C3	C5	100.228
C2	C3	C6	100.228	C2	C3	H9	118.696
C3	C2	H8	126.798	C3	C5	C4	81.341
C3	C5	H11	117.681	C3	C5	H14	113.285
C3	C6	C4	81.341	C3	C6	H12	117.681
C3	C6	H13	113.285	C4	C1	H7	126.798
C4	C5	H11	117.681	C4	C5	H14	113.285
C4	C6	H12	117.681	C4	C6	H13	113.285
C5	C3	C6	85.537	C5	C3	H9	122.653
C5	C4	C6	85.537	C5	C4	H10	122.653
C6	C3	H9	122.653	C6	C4	H10	122.653
H11	C5	H14	110.820	H12	C6	H13	110.820

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

using model chemistry: HF/daug-cc-pVTZ

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	-0.794
2	C	-0.794
3	C	-0.254
4	C	-0.254
5	C	-1.891
6	C	-1.891
7	H	0.882
8	H	0.882
9	H	0.929
10	H	0.929
11	H	0.648
12	H	0.648
13	H	0.479
14	H	0.479

<r²>	119.541
(<r²>)^1/2	10.933

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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