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	hartrees
Energy at 0K	-32.945167
Energy at 298.15K	-32.954327
Nuclear repulsion energy	93.706449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3097	53.72
2	A'	3157	3077	8.42
3	A'	3085	3006	89.53
4	A'	3065	2987	30.63
5	A'	3013	2936	87.68
6	A'	1519	1481	1.81
7	A'	1490	1452	4.20
8	A'	1345	1311	1.49
9	A'	1240	1208	1.78
10	A'	1207	1176	0.46
11	A'	1119	1091	1.07
12	A'	1022	996	0.07
13	A'	969	944	4.67
14	A'	928	904	7.48
15	A'	897	874	1.60
16	A'	784	764	2.60
17	A'	744	725	10.73
18	A'	414	403	0.62
19	A"	3145	3065	36.86
20	A"	3062	2984	0.39
21	A"	2998	2922	75.74
22	A"	1500	1462	0.81
23	A"	1295	1262	6.09
24	A"	1263	1231	0.90
25	A"	1215	1184	0.11
26	A"	1125	1096	0.68
27	A"	1090	1063	5.03
28	A"	1053	1026	2.18
29	A"	979	954	4.86
30	A"	933	910	0.08
31	A"	775	755	20.62
32	A"	696	678	0.06
33	A"	271	264	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-0.252	-0.548	0.784
C2	-0.252	-0.548	-0.784
C3	-0.252	1.009	0.795
C4	-0.252	1.009	-0.795
C5	0.964	-1.063	0.000
H6	-0.803	-1.185	1.471
H7	-0.803	-1.185	-1.471
H8	0.610	1.481	1.287
H9	0.610	1.481	-1.287
H10	-1.172	1.438	1.210
H11	-1.172	1.438	-1.210
H12	1.894	-0.491	0.000
H13	1.105	-2.142	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5677	1.5571	2.2174	1.5362	1.0868	2.4069	2.2612	3.0245	2.2296	2.9604	2.2855	2.2357
C2	1.5677		2.2174	1.5571	1.5362	2.4069	1.0868	3.0245	2.2612	2.9604	2.2296	2.2855	2.2357
C3	1.5571	2.2174		1.5898	2.5310	2.3609	3.2017	1.0990	2.3019	1.0961	2.2468	2.7363	3.5221
C4	2.2174	1.5571	1.5898		2.5310	3.2017	2.3609	2.3019	1.0990	2.2468	1.0961	2.7363	3.5221
C5	1.5362	1.5362	2.5310	2.5310		2.3027	2.3027	2.8729	2.8729	3.5046	3.5046	1.0915	1.0883
H6	1.0868	2.4069	2.3609	3.2017	2.3027		2.9420	3.0228	4.0875	2.6615	3.7685	3.1494	2.5926
H7	2.4069	1.0868	3.2017	2.3609	2.3027	2.9420		4.0875	3.0228	3.7685	2.6615	3.1494	2.5926
H8	2.2612	3.0245	1.0990	2.3019	2.8729	3.0228	4.0875		2.5733	1.7838	3.0672	2.6819	3.8767
H9	3.0245	2.2612	2.3019	1.0990	2.8729	4.0875	3.0228	2.5733		3.0672	1.7838	2.6819	3.8767
H10	2.2296	2.9604	1.0961	2.2468	3.5046	2.6615	3.7685	1.7838	3.0672		2.4195	3.8186	4.4120
H11	2.9604	2.2296	2.2468	1.0961	3.5046	3.7685	2.6615	3.0672	1.7838	2.4195		3.8186	4.4120
H12	2.2855	2.2855	2.7363	2.7363	1.0915	3.1494	3.1494	2.6819	2.6819	3.8186	3.8186		1.8301
H13	2.2357	2.2357	3.5221	3.5221	1.0883	2.5926	2.5926	3.8767	3.8767	4.4120	4.4120	1.8301

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.407	C1	C2	C5	59.319
C1	C2	H7	129.217	C1	C3	C4	89.593
C1	C3	H8	115.633	C1	C3	H10	113.202
C1	C5	C2	61.362	C1	C5	H12	119.909
C1	C5	H13	115.778	C2	C1	C3	90.407
C2	C1	C5	59.319	C2	C1	H6	129.217
C2	C4	C3	89.593	C2	C4	H9	115.633
C2	C4	H11	113.202	C2	C5	H12	119.909
C2	C5	H13	115.778	C3	C1	C5	109.810
C3	C1	H6	125.555	C3	C4	H9	116.579
C3	C4	H11	112.237	C4	C2	C5	109.810
C4	C2	H7	125.555	C4	C3	H8	116.579
C4	C3	H10	112.237	C5	C1	H6	121.838
C5	C2	H7	121.838	H8	C3	H10	108.705
H9	C4	H11	108.705	H12	C5	H13	114.189

All results from a given calculation for C₅H₈ (Bicyclo[2.1.0]pentane)

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	-0.038
2	C	-0.038
3	C	-0.321
4	C	-0.321
5	C	-0.403
6	H	0.166
7	H	0.166
8	H	0.125
9	H	0.125
10	H	0.130
11	H	0.130
12	H	0.135
13	H	0.144

	x	y	z	Total
	-0.279	-0.036	0.000	0.281
CHELPG
AIM
ESP

	x	y	z
x	8.422	0.000	-0.063
y	0.000	7.805	-0.000
z	-0.063	-0.000	7.407

<r²>	86.018
(<r²>)^1/2	9.275

All results from a given calculation for C5H8 (Bicyclo[2.1.0]pentane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₈ (Bicyclo[2.1.0]pentane)