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	hartrees
Energy at 0K	-233.270737
Energy at 298.15K	-233.280211
Nuclear repulsion energy	231.885732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3130	9.85
2	A₁	3146	3010	15.95
3	A₁	3143	3006	42.04
4	A₁	3072	2939	42.30
5	A₁	1646	1575	4.46
6	A₁	1508	1443	0.17
7	A₁	1281	1226	3.62
8	A₁	1147	1097	1.83
9	A₁	1061	1015	0.19
10	A₁	1006	962	0.11
11	A₁	973	931	0.01
12	A₁	850	814	2.17
13	A₁	520	498	0.41
14	A₂	1227	1174	0.00
15	A₂	1117	1069	0.00
16	A₂	1067	1021	0.00
17	A₂	919	879	0.00
18	A₂	868	830	0.00
19	A₂	535	512	0.00
20	B₁	3138	3002	30.22
21	B₁	3063	2930	67.93
22	B₁	1475	1411	2.48
23	B₁	1240	1186	2.76
24	B₁	1002	959	2.95
25	B₁	845	808	4.40
26	B₁	689	659	56.56
27	B₁	446	427	9.85
28	B₂	3245	3104	5.89
29	B₂	3144	3008	90.32
30	B₂	1341	1283	16.81
31	B₂	1257	1202	1.08
32	B₂	1232	1179	13.25
33	B₂	1107	1059	4.01
34	B₂	927	887	0.46
35	B₂	870	832	9.00
36	B₂	735	703	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	1.207
C2	0.000	-0.669	1.207
C3	0.000	-1.016	-0.279
C4	0.000	1.016	-0.279
C5	1.057	0.000	-0.803
C6	-1.057	0.000	-0.803
H7	0.000	1.366	2.035
H8	0.000	-1.366	2.035
H9	0.000	-2.065	-0.573
H10	0.000	2.065	-0.573
H11	2.038	0.000	-0.321
H12	-2.038	0.000	-0.321
H13	-1.151	0.000	-1.894
H14	1.151	0.000	-1.894

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3378	2.2465	1.5262	2.3676	2.3676	1.0818	2.1965	3.2627	2.2625	2.6333	2.6333	3.3748	3.3748
C2	1.3378		1.5262	2.2465	2.3676	2.3676	2.1965	1.0818	2.2625	3.2627	2.6333	2.6333	3.3748	3.3748
C3	2.2465	1.5262		2.0313	1.5567	1.5567	3.3203	2.3400	1.0901	3.0950	2.2770	2.2770	2.2281	2.2281
C4	1.5262	2.2465	2.0313		1.5567	1.5567	2.3400	3.3203	3.0950	1.0901	2.2770	2.2770	2.2281	2.2281
C5	2.3676	2.3676	1.5567	1.5567		2.1138	3.3219	3.3219	2.3315	2.3315	1.0928	3.1318	2.4630	1.0947
C6	2.3676	2.3676	1.5567	1.5567	2.1138		3.3219	3.3219	2.3315	2.3315	3.1318	1.0928	1.0947	2.4630
H7	1.0818	2.1965	3.3203	2.3400	3.3219	3.3219		2.7317	4.3096	2.6997	3.4009	3.4009	4.3155	4.3155
H8	2.1965	1.0818	2.3400	3.3203	3.3219	3.3219	2.7317		2.6997	4.3096	3.4009	3.4009	4.3155	4.3155
H9	3.2627	2.2625	1.0901	3.0950	2.3315	2.3315	4.3096	2.6997		4.1308	2.9122	2.9122	2.7086	2.7086
H10	2.2625	3.2627	3.0950	1.0901	2.3315	2.3315	2.6997	4.3096	4.1308		2.9122	2.9122	2.7086	2.7086
H11	2.6333	2.6333	2.2770	2.2770	1.0928	3.1318	3.4009	3.4009	2.9122	2.9122		4.0751	3.5557	1.8052
H12	2.6333	2.6333	2.2770	2.2770	3.1318	1.0928	3.4009	3.4009	2.9122	2.9122	4.0751		1.8052	3.5557
H13	3.3748	3.3748	2.2281	2.2281	2.4630	1.0947	4.3155	4.3155	2.7086	2.7086	3.5557	1.8052		2.3029
H14	3.3748	3.3748	2.2281	2.2281	1.0947	2.4630	4.3155	4.3155	2.7086	2.7086	1.8052	3.5557	2.3029

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.132	C1	C2	H8	130.107
C1	C4	C5	100.347	C1	C4	C6	100.347
C1	C4	H10	118.768	C2	C1	C4	103.132
C2	C1	H7	130.107	C2	C3	C5	100.347
C2	C3	C6	100.347	C2	C3	H9	118.768
C3	C2	H8	126.761	C3	C5	C4	81.454
C3	C5	H11	117.436	C3	C5	H14	113.206
C3	C6	C4	81.454	C3	C6	H12	117.436
C3	C6	H13	113.206	C4	C1	H7	126.761
C4	C5	H11	117.436	C4	C5	H14	113.206
C4	C6	H12	117.436	C4	C6	H13	113.206
C5	C3	C6	85.523	C5	C3	H9	122.519
C5	C4	C6	85.523	C5	C4	H10	122.519
C6	C3	H9	122.519	C6	C4	H10	122.519
H11	C5	H14	111.227	H12	C6	H13	111.227

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

using model chemistry: B1B95/6-31+G**

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	-0.185
2	C	-0.185
3	C	0.054
4	C	0.054
5	C	-0.450
6	C	-0.450
7	H	0.144
8	H	0.144
9	H	0.129
10	H	0.129
11	H	0.159
12	H	0.159
13	H	0.150
14	H	0.150

<r²>	119.835
(<r²>)^1/2	10.947

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

using model chemistry: B1B95/6-31+G**

States and conformations

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