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	hartrees
Energy at 0K	-37.507598
Energy at 298.15K	-37.517442
Nuclear repulsion energy	121.309898

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3398	3070	18.17
2	A₁	3276	2960	15.04
3	A₁	3271	2955	75.72
4	A₁	3206	2897	69.41
5	A₁	1744	1575	5.60
6	A₁	1656	1496	0.18
7	A₁	1403	1267	0.42
8	A₁	1228	1109	1.31
9	A₁	1157	1045	0.11
10	A₁	1067	963	0.02
11	A₁	1016	918	0.39
12	A₁	914	825	2.12
13	A₁	572	517	0.30
14	A₂	1344	1214	0.00
15	A₂	1232	1113	0.00
16	A₂	1153	1042	0.00
17	A₂	1033	933	0.00
18	A₂	908	820	0.00
19	A₂	573	518	0.00
20	B₁	3264	2948	61.92
21	B₁	3193	2885	81.29
22	B₁	1621	1464	0.05
23	B₁	1360	1228	0.10
24	B₁	1091	986	4.51
25	B₁	890	804	11.98
26	B₁	775	700	63.21
27	B₁	492	445	11.29
28	B₂	3371	3045	13.34
29	B₂	3271	2955	142.89
30	B₂	1459	1318	15.72
31	B₂	1372	1239	6.44
32	B₂	1361	1230	2.82
33	B₂	1199	1083	5.48
34	B₂	981	886	0.14
35	B₂	904	817	8.51
36	B₂	784	708	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.665	1.232
C2	0.000	-0.665	1.232
C3	0.000	-1.021	-0.266
C4	0.000	1.021	-0.266
C5	1.063	0.000	-0.793
C6	-1.063	0.000	-0.793
H7	0.000	1.353	2.057
H8	0.000	-1.353	2.057
H9	0.000	-2.066	-0.551
H10	0.000	2.066	-0.551
H11	2.040	0.000	-0.321
H12	-2.040	0.000	-0.321
H13	-1.161	0.000	-1.876
H14	1.161	0.000	-1.876

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3291	2.2549	1.5398	2.3813	2.3813	1.0753	2.1803	3.2612	2.2678	2.6485	2.6485	3.3837	3.3837
C2	1.3291		1.5398	2.2549	2.3813	2.3813	2.1803	1.0753	2.2678	3.2612	2.6485	2.6485	3.3837	3.3837
C3	2.2549	1.5398		2.0417	1.5650	1.5650	3.3221	2.3474	1.0834	3.1001	2.2821	2.2821	2.2321	2.2321
C4	1.5398	2.2549	2.0417		1.5650	1.5650	2.3474	3.3221	3.1001	1.0834	2.2821	2.2821	2.2321	2.2321
C5	2.3813	2.3813	1.5650	1.5650		2.1261	3.3295	3.3295	2.3361	2.3361	1.0853	3.1390	2.4741	1.0878
C6	2.3813	2.3813	1.5650	1.5650	2.1261		3.3295	3.3295	2.3361	2.3361	3.1390	1.0853	1.0878	2.4741
H7	1.0753	2.1803	3.3221	2.3474	3.3295	3.3295		2.7068	4.3009	2.7042	3.4132	3.4132	4.3189	4.3189
H8	2.1803	1.0753	2.3474	3.3221	3.3295	3.3295	2.7068		2.7042	4.3009	3.4132	3.4132	4.3189	4.3189
H9	3.2612	2.2678	1.0834	3.1001	2.3361	2.3361	4.3009	2.7042		4.1323	2.9129	2.9129	2.7154	2.7154
H10	2.2678	3.2612	3.1001	1.0834	2.3361	2.3361	2.7042	4.3009	4.1323		2.9129	2.9129	2.7154	2.7154
H11	2.6485	2.6485	2.2821	2.2821	1.0853	3.1390	3.4132	3.4132	2.9129	2.9129		4.0806	3.5595	1.7866
H12	2.6485	2.6485	2.2821	2.2821	3.1390	1.0853	3.4132	3.4132	2.9129	2.9129	4.0806		1.7866	3.5595
H13	3.3837	3.3837	2.2321	2.2321	2.4741	1.0878	4.3189	4.3189	2.7154	2.7154	3.5595	1.7866		2.3227
H14	3.3837	3.3837	2.2321	2.2321	1.0878	2.4741	4.3189	4.3189	2.7154	2.7154	1.7866	3.5595	2.3227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.378	C1	C2	H8	129.836
C1	C4	C5	100.157	C1	C4	C6	100.157
C1	C4	H10	118.620	C2	C1	C4	103.378
C2	C1	H7	129.836	C2	C3	C5	100.157
C2	C3	C6	100.157	C2	C3	H9	118.620
C3	C2	H8	126.786	C3	C5	C4	81.428
C3	C5	H11	117.729	C3	C5	H14	113.354
C3	C6	C4	81.428	C3	C6	H12	117.729
C3	C6	H13	113.354	C4	C1	H7	126.786
C4	C5	H11	117.729	C4	C5	H14	113.354
C4	C6	H12	117.729	C4	C6	H13	113.354
C5	C3	C6	85.568	C5	C3	H9	122.745
C5	C4	C6	85.568	C5	C4	H10	122.745
C6	C3	H9	122.745	C6	C4	H10	122.745
H11	C5	H14	110.597	H12	C6	H13	110.597

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

using model chemistry: HF/CEP-121G*

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	-0.363
2	C	-0.363
3	C	0.127
4	C	0.127
5	C	-0.599
6	C	-0.599
7	H	0.242
8	H	0.242
9	H	0.247
10	H	0.247
11	H	0.177
12	H	0.177
13	H	0.169
14	H	0.169

<r²>	101.162
(<r²>)^1/2	10.058

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

using model chemistry: HF/CEP-121G*

States and conformations

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