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	hartrees
Energy at 0K	-231.847675
Energy at 298.15K	-231.857546
Nuclear repulsion energy	232.506968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3380	3071	9.87
2	A₁	3251	2954	15.07
3	A₁	3242	2946	55.18
4	A₁	3185	2894	56.56
5	A₁	1755	1595	7.47
6	A₁	1645	1494	0.00
7	A₁	1399	1271	1.31
8	A₁	1230	1118	1.47
9	A₁	1157	1052	0.01
10	A₁	1067	969	0.21
11	A₁	1013	921	0.37
12	A₁	914	830	2.74
13	A₁	574	521	0.34
14	A₂	1346	1223	0.00
15	A₂	1224	1112	0.00
16	A₂	1155	1049	0.00
17	A₂	1051	955	0.00
18	A₂	902	820	0.00
19	A₂	577	524	0.00
20	B₁	3235	2939	45.13
21	B₁	3172	2882	67.25
22	B₁	1610	1462	1.51
23	B₁	1354	1230	0.55
24	B₁	1091	991	3.53
25	B₁	887	806	10.61
26	B₁	774	703	55.65
27	B₁	491	446	11.06
28	B₂	3352	3046	6.96
29	B₂	3247	2950	112.99
30	B₂	1457	1324	18.22
31	B₂	1375	1249	0.61
32	B₂	1355	1231	9.88
33	B₂	1200	1090	5.25
34	B₂	978	888	0.53
35	B₂	902	820	8.04
36	B₂	786	714	0.35

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	1.345	2.032
H8	0.000	-1.345	2.032
H9	0.000	-2.055	-0.564
H10	0.000	2.055	-0.564
H11	2.031	0.000	-0.335
H12	-2.031	0.000	-0.335
H13	-1.151	0.000	-1.885
H14	1.151	0.000	-1.885

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3184	2.2400	1.5308	2.3686	2.3686	1.0707	2.1666	3.2425	2.2570	2.6351	2.6351	3.3666	3.3666
C2	1.3184		1.5308	2.2400	2.3686	2.3686	2.1666	1.0707	2.2570	3.2425	2.6351	2.6351	3.3666	3.3666
C3	2.2400	1.5308		2.0286	1.5563	1.5563	3.3029	2.3346	1.0793	3.0829	2.2706	2.2706	2.2205	2.2205
C4	1.5308	2.2400	2.0286		1.5563	1.5563	2.3346	3.3029	3.0829	1.0793	2.2706	2.2706	2.2205	2.2205
C5	2.3686	2.3686	1.5563	1.5563		2.1139	3.3125	3.3125	2.3239	2.3239	1.0813	3.1233	2.4581	1.0837
C6	2.3686	2.3686	1.5563	1.5563	2.1139		3.3125	3.3125	2.3239	2.3239	3.1233	1.0813	1.0837	2.4581
H7	1.0707	2.1666	3.3029	2.3346	3.3125	3.3125		2.6908	4.2779	2.6905	3.3961	3.3961	4.2978	4.2978
H8	2.1666	1.0707	2.3346	3.3029	3.3125	3.3125	2.6908		2.6905	4.2779	3.3961	3.3961	4.2978	4.2978
H9	3.2425	2.2570	1.0793	3.0829	2.3239	2.3239	4.2779	2.6905		4.1110	2.8985	2.8985	2.7010	2.7010
H10	2.2570	3.2425	3.0829	1.0793	2.3239	2.3239	2.6905	4.2779	4.1110		2.8985	2.8985	2.7010	2.7010
H11	2.6351	2.6351	2.2706	2.2706	1.0813	3.1233	3.3961	3.3961	2.8985	2.8985		4.0615	3.5395	1.7818
H12	2.6351	2.6351	2.2706	2.2706	3.1233	1.0813	3.3961	3.3961	2.8985	2.8985	4.0615		1.7818	3.5395
H13	3.3666	3.3666	2.2205	2.2205	2.4581	1.0837	4.2978	4.2978	2.7010	2.7010	3.5395	1.7818		2.3028
H14	3.3666	3.3666	2.2205	2.2205	1.0837	2.4581	4.2978	4.2978	2.7010	2.7010	1.7818	3.5395	2.3028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.414	C1	C2	H8	129.859
C1	C4	C5	100.210	C1	C4	C6	100.210
C1	C4	H10	118.678	C2	C1	C4	103.414
C2	C1	H7	129.859	C2	C3	C5	100.210
C2	C3	C6	100.210	C2	C3	H9	118.678
C3	C2	H8	126.727	C3	C5	C4	81.344
C3	C5	H11	117.696	C3	C5	H14	113.301
C3	C6	C4	81.344	C3	C6	H12	117.696
C3	C6	H13	113.301	C4	C1	H7	126.727
C4	C5	H11	117.696	C4	C5	H14	113.301
C4	C6	H12	117.696	C4	C6	H13	113.301
C5	C3	C6	85.554	C5	C3	H9	122.673
C5	C4	C6	85.554	C5	C4	H10	122.673
C6	C3	H9	122.673	C6	C4	H10	122.673
H11	C5	H14	110.773	H12	C6	H13	110.773

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.030
2	C	-0.030
3	C	-0.139
4	C	-0.139
5	C	-0.296
6	C	-0.296
7	H	0.136
8	H	0.136
9	H	0.096
10	H	0.096
11	H	0.112
12	H	0.112
13	H	0.121
14	H	0.121

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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