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	hartrees
Energy at 0K	-233.316703
Energy at 298.15K	-233.326207
Nuclear repulsion energy	231.583228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3117	11.66
2	A₁	3164	3000	8.59
3	A₁	3161	2998	41.46
4	A₁	3091	2932	42.77
5	A₁	1663	1577	1.07
6	A₁	1544	1464	0.13
7	A₁	1300	1233	1.98
8	A₁	1160	1100	1.37
9	A₁	1080	1024	0.13
10	A₁	1017	964	0.04
11	A₁	977	926	0.01
12	A₁	863	818	1.40
13	A₁	533	506	0.47
14	A₂	1244	1180	0.00
15	A₂	1134	1075	0.00
16	A₂	1082	1027	0.00
17	A₂	916	869	0.00
18	A₂	872	827	0.00
19	A₂	542	514	0.00
20	B₁	3157	2994	36.42
21	B₁	3082	2923	55.85
22	B₁	1509	1431	0.48
23	B₁	1258	1193	1.74
24	B₁	1022	969	2.93
25	B₁	850	806	3.52
26	B₁	694	659	42.35
27	B₁	454	431	7.28
28	B₂	3261	3092	6.50
29	B₂	3162	2998	85.50
30	B₂	1359	1288	14.54
31	B₂	1275	1209	1.22
32	B₂	1254	1189	9.38
33	B₂	1123	1065	3.87
34	B₂	935	887	0.15
35	B₂	870	825	7.65
36	B₂	744	705	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	1.210
C2	0.000	-0.668	1.210
C3	0.000	-1.017	-0.280
C4	0.000	1.017	-0.280
C5	1.059	0.000	-0.804
C6	-1.059	0.000	-0.804
H7	0.000	1.366	2.037
H8	0.000	-1.366	2.037
H9	0.000	-2.067	-0.574
H10	0.000	2.067	-0.574
H11	2.040	0.000	-0.322
H12	-2.040	0.000	-0.322
H13	-1.158	0.000	-1.896
H14	1.158	0.000	-1.896

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3363	2.2490	1.5300	2.3717	2.3717	1.0823	2.1960	3.2656	2.2671	2.6374	2.6374	3.3810	3.3810
C2	1.3363		1.5300	2.2490	2.3717	2.3717	2.1960	1.0823	2.2671	3.2656	2.6374	2.6374	3.3810	3.3810
C3	2.2490	1.5300		2.0333	1.5588	1.5588	3.3235	2.3431	1.0909	3.0978	2.2798	2.2798	2.2325	2.2325
C4	1.5300	2.2490	2.0333		1.5588	1.5588	2.3431	3.3235	3.0978	1.0909	2.2798	2.2798	2.2325	2.2325
C5	2.3717	2.3717	1.5588	1.5588		2.1177	3.3258	3.3258	2.3339	2.3339	1.0934	3.1363	2.4705	1.0956
C6	2.3717	2.3717	1.5588	1.5588	2.1177		3.3258	3.3258	2.3339	2.3339	3.1363	1.0934	1.0956	2.4705
H7	1.0823	2.1960	3.3235	2.3431	3.3258	3.3258		2.7324	4.3134	2.7034	3.4050	3.4050	4.3211	4.3211
H8	2.1960	1.0823	2.3431	3.3235	3.3258	3.3258	2.7324		2.7034	4.3134	3.4050	3.4050	4.3211	4.3211
H9	3.2656	2.2671	1.0909	3.0978	2.3339	2.3339	4.3134	2.7034		4.1343	2.9152	2.9152	2.7129	2.7129
H10	2.2671	3.2656	3.0978	1.0909	2.3339	2.3339	2.7034	4.3134	4.1343		2.9152	2.9152	2.7129	2.7129
H11	2.6374	2.6374	2.2798	2.2798	1.0934	3.1363	3.4050	3.4050	2.9152	2.9152		4.0803	3.5639	1.8040
H12	2.6374	2.6374	2.2798	2.2798	3.1363	1.0934	3.4050	3.4050	2.9152	2.9152	4.0803		1.8040	3.5639
H13	3.3810	3.3810	2.2325	2.2325	2.4705	1.0956	4.3211	4.3211	2.7129	2.7129	3.5639	1.8040		2.3152
H14	3.3810	3.3810	2.2325	2.2325	1.0956	2.4705	4.3211	4.3211	2.7129	2.7129	1.8040	3.5639	2.3152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.166	C1	C2	H8	130.167
C1	C4	C5	100.318	C1	C4	C6	100.318
C1	C4	H10	118.808	C2	C1	C4	103.166
C2	C1	H7	130.167	C2	C3	C5	100.318
C2	C3	C6	100.318	C2	C3	H9	118.808
C3	C2	H8	126.668	C3	C5	C4	81.414
C3	C5	H11	117.466	C3	C5	H14	113.351
C3	C6	C4	81.414	C3	C6	H12	117.466
C3	C6	H13	113.351	C4	C1	H7	126.668
C4	C5	H11	117.466	C4	C5	H14	113.351
C4	C6	H12	117.466	C4	C6	H13	113.351
C5	C3	C6	85.574	C5	C3	H9	122.500
C5	C4	C6	85.574	C5	C4	H10	122.500
C6	C3	H9	122.500	C6	C4	H10	122.500
H11	C5	H14	110.999	H12	C6	H13	110.999

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

using model chemistry: mPW1PW91/6-31G*

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
1	C	-0.136
2	C	-0.136
3	C	-0.205
4	C	-0.205
5	C	-0.305
6	C	-0.305
7	H	0.165
8	H	0.165
9	H	0.152
10	H	0.152
11	H	0.168
12	H	0.168
13	H	0.161
14	H	0.161

<r²>	119.528
(<r²>)^1/2	10.933

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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