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	hartrees
Energy at 0K	-233.365008
Energy at 298.15K	-233.374452
Nuclear repulsion energy	230.549095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3125	14.51
2	A₁	3130	3006	9.87
3	A₁	3127	3003	45.79
4	A₁	3064	2942	46.40
5	A₁	1640	1575	1.14
6	A₁	1543	1481	0.00
7	A₁	1288	1237	1.00
8	A₁	1150	1105	0.97
9	A₁	1077	1034	0.17
10	A₁	1001	961	0.01
11	A₁	954	916	0.01
12	A₁	856	822	1.32
13	A₁	533	512	0.40
14	A₂	1239	1190	0.00
15	A₂	1119	1075	0.00
16	A₂	1074	1031	0.00
17	A₂	903	868	0.00
18	A₂	842	809	0.00
19	A₂	538	516	0.00
20	B₁	3123	2999	42.34
21	B₁	3053	2932	56.41
22	B₁	1510	1450	0.09
23	B₁	1244	1195	0.74
24	B₁	1019	978	2.16
25	B₁	827	794	3.70
26	B₁	689	661	35.63
27	B₁	453	435	6.44
28	B₂	3229	3100	7.98
29	B₂	3128	3004	93.99
30	B₂	1348	1295	11.72
31	B₂	1270	1219	0.61
32	B₂	1240	1191	7.15
33	B₂	1116	1072	3.91
34	B₂	916	880	0.24
35	B₂	851	818	5.73
36	B₂	732	703	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.670	1.216
C2	0.000	-0.670	1.216
C3	0.000	-1.022	-0.280
C4	0.000	1.022	-0.280
C5	1.066	0.000	-0.809
C6	-1.066	0.000	-0.809
H7	0.000	1.369	2.044
H8	0.000	-1.369	2.044
H9	0.000	-2.074	-0.573
H10	0.000	2.074	-0.573
H11	2.048	0.000	-0.328
H12	-2.048	0.000	-0.328
H13	-1.166	0.000	-1.902
H14	1.166	0.000	-1.902

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3392	2.2582	1.5370	2.3846	2.3846	1.0835	2.1999	3.2754	2.2744	2.6509	2.6509	3.3953	3.3953
C2	1.3392		1.5370	2.2582	2.3846	2.3846	2.1999	1.0835	2.2744	3.2754	2.6509	2.6509	3.3953	3.3953
C3	2.2582	1.5370		2.0440	1.5685	1.5685	3.3340	2.3496	1.0922	3.1101	2.2897	2.2897	2.2436	2.2436
C4	1.5370	2.2582	2.0440		1.5685	1.5685	2.3496	3.3340	3.1101	1.0922	2.2897	2.2897	2.2436	2.2436
C5	2.3846	2.3846	1.5685	1.5685		2.1311	3.3391	3.3391	2.3439	2.3439	1.0946	3.1510	2.4845	1.0968
C6	2.3846	2.3846	1.5685	1.5685	2.1311		3.3391	3.3391	2.3439	2.3439	3.1510	1.0946	1.0968	2.4845
H7	1.0835	2.1999	3.3340	2.3496	3.3391	3.3391		2.7373	4.3244	2.7101	3.4196	3.4196	4.3359	4.3359
H8	2.1999	1.0835	2.3496	3.3340	3.3391	3.3391	2.7373		2.7101	4.3244	3.4196	3.4196	4.3359	4.3359
H9	3.2754	2.2744	1.0922	3.1101	2.3439	2.3439	4.3244	2.7101		4.1485	2.9255	2.9255	2.7254	2.7254
H10	2.2744	3.2754	3.1101	1.0922	2.3439	2.3439	2.7101	4.3244	4.1485		2.9255	2.9255	2.7254	2.7254
H11	2.6509	2.6509	2.2897	2.2897	1.0946	3.1510	3.4196	3.4196	2.9255	2.9255		4.0968	3.5790	1.8045
H12	2.6509	2.6509	2.2897	2.2897	3.1510	1.0946	3.4196	3.4196	2.9255	2.9255	4.0968		1.8045	3.5790
H13	3.3953	3.3953	2.2436	2.2436	2.4845	1.0968	4.3359	4.3359	2.7254	2.7254	3.5790	1.8045		2.3319
H14	3.3953	3.3953	2.2436	2.2436	1.0968	2.4845	4.3359	4.3359	2.7254	2.7254	1.8045	3.5790	2.3319

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.256	C1	C2	H8	130.181
C1	C4	C5	100.319	C1	C4	C6	100.319
C1	C4	H10	118.804	C2	C1	C4	103.256
C2	C1	H7	130.181	C2	C3	C5	100.319
C2	C3	C6	100.319	C2	C3	H9	118.804
C3	C2	H8	126.563	C3	C5	C4	81.321
C3	C5	H11	117.480	C3	C5	H14	113.471
C3	C6	C4	81.321	C3	C6	H12	117.480
C3	C6	H13	113.471	C4	C1	H7	126.563
C4	C5	H11	117.480	C4	C5	H14	113.471
C4	C6	H12	117.480	C4	C6	H13	113.471
C5	C3	C6	85.585	C5	C3	H9	122.497
C5	C4	C6	85.585	C5	C4	H10	122.497
C6	C3	H9	122.497	C6	C4	H10	122.497
H11	C5	H14	110.862	H12	C6	H13	110.862

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

using model chemistry: B3LYP/6-31G*

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	CHELPG	ESP
1	C	-0.105	-0.201	-0.232
2	C	-0.105	-0.201	-0.232
3	C	-0.146	0.244	0.218
4	C	-0.146	0.244	0.218
5	C	-0.253	-0.278	-0.348
6	C	-0.253	-0.278	-0.358
7	H	0.127	0.112	0.139
8	H	0.127	0.112	0.139
9	H	0.113	-0.019	0.014
10	H	0.113	-0.019	0.014
11	H	0.135	0.066	0.108
12	H	0.135	0.066	0.111
13	H	0.129	0.075	0.106
14	H	0.129	0.075	0.102

	x	y	z	Total
	0.000	0.000	-0.143	0.143
CHELPG	0.000	0.000	-0.129	0.129
AIM
ESP	0.007	0.000	-0.150	0.150

<r²>	120.625
(<r²>)^1/2	10.983

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

using model chemistry: B3LYP/6-31G*

States and conformations

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