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	hartrees
Energy at 0K	-38.635871
Energy at 298.15K	-38.645258
Nuclear repulsion energy	120.222442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3114	18.94
2	A₁	3095	3001	18.02
3	A₁	3093	2999	60.42
4	A₁	3026	2934	62.83
5	A₁	1590	1542	3.63
6	A₁	1522	1475	0.02
7	A₁	1265	1226	1.30
8	A₁	1129	1095	1.52
9	A₁	1058	1026	0.05
10	A₁	984	954	0.02
11	A₁	938	909	0.05
12	A₁	843	817	2.06
13	A₁	522	506	0.35
14	A₂	1218	1181	0.00
15	A₂	1105	1071	0.00
16	A₂	1057	1025	0.00
17	A₂	893	866	0.00
18	A₂	827	802	0.00
19	A₂	530	514	0.00
20	B₁	3088	2993	52.18
21	B₁	3014	2922	83.09
22	B₁	1489	1443	0.30
23	B₁	1225	1187	0.77
24	B₁	997	967	3.09
25	B₁	812	787	7.70
26	B₁	684	663	51.57
27	B₁	446	432	10.32
28	B₂	3187	3089	13.00
29	B₂	3093	2998	125.35
30	B₂	1325	1285	13.76
31	B₂	1244	1206	0.97
32	B₂	1221	1184	10.00
33	B₂	1097	1063	4.68
34	B₂	898	870	0.38
35	B₂	838	813	7.61
36	B₂	721	699	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.674	1.238
C2	0.000	-0.674	1.238
C3	0.000	-1.031	-0.266
C4	0.000	1.031	-0.266
C5	1.073	0.000	-0.798
C6	-1.073	0.000	-0.798
H7	0.000	1.371	2.072
H8	0.000	-1.371	2.072
H9	0.000	-2.086	-0.557
H10	0.000	2.086	-0.557
H11	2.058	0.000	-0.316
H12	-2.058	0.000	-0.316
H13	-1.173	0.000	-1.893
H14	1.173	0.000	-1.893

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3484	2.2740	1.5462	2.3987	2.3987	1.0865	2.2087	3.2930	2.2841	2.6656	2.6656	3.4108	3.4108
C2	1.3484		1.5462	2.2740	2.3987	2.3987	2.2087	1.0865	2.2841	3.2930	2.6656	2.6656	3.4108	3.4108
C3	2.2740	1.5462		2.0621	1.5806	1.5806	3.3522	2.3626	1.0947	3.1310	2.3026	2.3026	2.2550	2.2550
C4	1.5462	2.2740	2.0621		1.5806	1.5806	2.3626	3.3522	3.1310	1.0947	2.3026	2.3026	2.2550	2.2550
C5	2.3987	2.3987	1.5806	1.5806		2.1468	3.3569	3.3569	2.3587	2.3587	1.0968	3.1687	2.4991	1.0991
C6	2.3987	2.3987	1.5806	1.5806	2.1468		3.3569	3.3569	2.3587	2.3587	3.1687	1.0968	1.0991	2.4991
H7	1.0865	2.2087	3.3522	2.3626	3.3569	3.3569		2.7424	4.3435	2.7243	3.4375	3.4375	4.3559	4.3559
H8	2.2087	1.0865	2.3626	3.3522	3.3569	3.3569	2.7424		2.7243	4.3435	3.4375	3.4375	4.3559	4.3559
H9	3.2930	2.2841	1.0947	3.1310	2.3587	2.3587	4.3435	2.7243		4.1729	2.9408	2.9408	2.7411	2.7411
H10	2.2841	3.2930	3.1310	1.0947	2.3587	2.3587	2.7243	4.3435	4.1729		2.9408	2.9408	2.7411	2.7411
H11	2.6656	2.6656	2.3026	2.3026	1.0968	3.1687	3.4375	3.4375	2.9408	2.9408		4.1166	3.5959	1.8085
H12	2.6656	2.6656	2.3026	2.3026	3.1687	1.0968	3.4375	3.4375	2.9408	2.9408	4.1166		1.8085	3.5959
H13	3.4108	3.4108	2.2550	2.2550	2.4991	1.0991	4.3559	4.3559	2.7411	2.7411	3.5959	1.8085		2.3466
H14	3.4108	3.4108	2.2550	2.2550	1.0991	2.4991	4.3559	4.3559	2.7411	2.7411	1.8085	3.5959	2.3466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.344	C1	C2	H8	129.901
C1	C4	C5	100.190	C1	C4	C6	100.190
C1	C4	H10	118.749	C2	C1	C4	103.344
C2	C1	H7	129.901	C2	C3	C5	100.190
C2	C3	C6	100.190	C2	C3	H9	118.749
C3	C2	H8	126.755	C3	C5	C4	81.434
C3	C5	H11	117.501	C3	C5	H14	113.383
C3	C6	C4	81.434	C3	C6	H12	117.501
C3	C6	H13	113.383	C4	C1	H7	126.755
C4	C5	H11	117.501	C4	C5	H14	113.383
C4	C6	H12	117.501	C4	C6	H13	113.383
C5	C3	C6	85.550	C5	C3	H9	122.648
C5	C4	C6	85.550	C5	C4	H10	122.648
C6	C3	H9	122.648	C6	C4	H10	122.648
H11	C5	H14	110.891	H12	C6	H13	110.891

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

using model chemistry: B3LYP/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	-0.328
2	C	-0.328
3	C	0.198
4	C	0.198
5	C	-0.617
6	C	-0.617
7	H	0.207
8	H	0.207
9	H	0.214
10	H	0.214
11	H	0.166
12	H	0.166
13	H	0.159
14	H	0.159

<r²>	102.519
(<r²>)^1/2	10.125

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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