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	hartrees
Energy at 0K	-233.325378
Energy at 298.15K	-233.334843
Nuclear repulsion energy	228.577657

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3149	13.53
2	A₁	3168	3045	8.71
3	A₁	3162	3039	60.91
4	A₁	3076	2957	54.51
5	A₁	1599	1537	3.42
6	A₁	1527	1468	1.48
7	A₁	1274	1225	4.23
8	A₁	1141	1097	4.88
9	A₁	1069	1027	0.34
10	A₁	1000	961	1.28
11	A₁	958	921	0.34
12	A₁	857	824	2.44
13	A₁	532	511	0.81
14	A₂	1253	1204	0.00
15	A₂	1115	1072	0.00
16	A₂	1064	1023	0.00
17	A₂	943	907	0.00
18	A₂	840	807	0.00
19	A₂	538	517	0.00
20	B₁	3153	3031	38.38
21	B₁	3065	2946	68.00
22	B₁	1500	1442	3.88
23	B₁	1225	1177	1.79
24	B₁	1009	970	8.05
25	B₁	821	789	15.88
26	B₁	712	685	63.92
27	B₁	459	441	14.57
28	B₂	3242	3117	6.64
29	B₂	3159	3037	91.78
30	B₂	1331	1280	20.72
31	B₂	1268	1219	0.07
32	B₂	1229	1181	15.03
33	B₂	1107	1065	3.72
34	B₂	920	884	0.40
35	B₂	848	815	12.34
36	B₂	732	704	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.679	1.225
C2	0.000	-0.679	1.225
C3	0.000	-1.036	-0.282
C4	0.000	1.036	-0.282
C5	1.078	0.000	-0.816
C6	-1.078	0.000	-0.816
H7	0.000	1.376	2.053
H8	0.000	-1.376	2.053
H9	0.000	-2.087	-0.574
H10	0.000	2.087	-0.574
H11	2.057	0.000	-0.329
H12	-2.057	0.000	-0.329
H13	-1.178	0.000	-1.909
H14	1.178	0.000	-1.909

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3578	2.2825	1.5479	2.4058	2.4058	1.0832	2.2160	3.2990	2.2841	2.6658	2.6658	3.4159	3.4159
C2	1.3578		1.5479	2.2825	2.4058	2.4058	2.2160	1.0832	2.2841	3.2990	2.6658	2.6658	3.4159	3.4159
C3	2.2825	1.5479		2.0723	1.5878	1.5878	3.3573	2.3596	1.0904	3.1363	2.3038	2.3038	2.2606	2.2606
C4	1.5479	2.2825	2.0723		1.5878	1.5878	2.3596	3.3573	3.1363	1.0904	2.3038	2.3038	2.2606	2.2606
C5	2.4058	2.4058	1.5878	1.5878		2.1553	3.3603	3.3603	2.3608	2.3608	1.0939	3.1724	2.5064	1.0973
C6	2.4058	2.4058	1.5878	1.5878	2.1553		3.3603	3.3603	2.3608	2.3608	3.1724	1.0939	1.0973	2.5064
H7	1.0832	2.2160	3.3573	2.3596	3.3603	3.3603		2.7524	4.3469	2.7220	3.4354	3.4354	4.3570	4.3570
H8	2.2160	1.0832	2.3596	3.3573	3.3603	3.3603	2.7524		2.7220	4.3469	3.4354	3.4354	4.3570	4.3570
H9	3.2990	2.2841	1.0904	3.1363	2.3608	2.3608	4.3469	2.7220		4.1730	2.9403	2.9403	2.7428	2.7428
H10	2.2841	3.2990	3.1363	1.0904	2.3608	2.3608	2.7220	4.3469	4.1730		2.9403	2.9403	2.7428	2.7428
H11	2.6658	2.6658	2.3038	2.3038	1.0939	3.1724	3.4354	3.4354	2.9403	2.9403		4.1141	3.6003	1.8080
H12	2.6658	2.6658	2.3038	2.3038	3.1724	1.0939	3.4354	3.4354	2.9403	2.9403	4.1141		1.8080	3.6003
H13	3.4159	3.4159	2.2606	2.2606	2.5064	1.0973	4.3570	4.3570	2.7428	2.7428	3.6003	1.8080		2.3561
H14	3.4159	3.4159	2.2606	2.2606	1.0973	2.5064	4.3570	4.3570	2.7428	2.7428	1.8080	3.6003	2.3561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.344	C1	C2	H8	130.073
C1	C4	C5	100.205	C1	C4	C6	100.205
C1	C4	H10	118.915	C2	C1	C4	103.344
C2	C1	H7	130.073	C2	C3	C5	100.205
C2	C3	C6	100.205	C2	C3	H9	118.915
C3	C2	H8	126.583	C3	C5	C4	81.472
C3	C5	H11	117.233	C3	C5	H14	113.426
C3	C6	C4	81.472	C3	C6	H12	117.233
C3	C6	H13	113.426	C4	C1	H7	126.583
C4	C5	H11	117.233	C4	C5	H14	113.426
C4	C6	H12	117.233	C4	C6	H13	113.426
C5	C3	C6	85.488	C5	C3	H9	122.561
C5	C4	C6	85.488	C5	C4	H10	122.561
C6	C3	H9	122.561	C6	C4	H10	122.561
H11	C5	H14	111.202	H12	C6	H13	111.202

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

using model chemistry: B3LYP/SDD

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	-0.229
2	C	-0.229
3	C	-0.217
4	C	-0.217
5	C	-0.450
6	C	-0.450
7	H	0.244
8	H	0.244
9	H	0.230
10	H	0.230
11	H	0.226
12	H	0.226
13	H	0.197
14	H	0.197

<r²>	122.291
(<r²>)^1/2	11.059

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

using model chemistry: B3LYP/SDD

States and conformations

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