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	hartrees
Energy at 0K	-193.070661
Energy at 298.15K	-193.077659
HF Energy	-193.070661
Nuclear repulsion energy	124.653173

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3876	3688	20.92
2	A	3277	3118	11.47
3	A	3262	3104	2.96
4	A	3182	3028	6.20
5	A	3172	3018	13.48
6	A	3139	2987	40.36
7	A	1532	1458	18.57
8	A	1466	1395	2.34
9	A	1438	1368	7.84
10	A	1312	1248	82.43
11	A	1258	1197	59.63
12	A	1213	1154	5.97
13	A	1204	1146	0.15
14	A	1135	1080	0.80
15	A	1078	1025	4.79
16	A	1067	1015	20.97
17	A	1010	961	8.49
18	A	951	905	24.47
19	A	853	811	10.71
20	A	830	790	5.48
21	A	770	733	2.60
22	A	412	392	18.93
23	A	407	387	11.80
24	A	328	312	112.49

Atom	x (Å)	y (Å)	z (Å)
C1	-0.240	-0.014	0.479
C2	0.907	-0.739	-0.135
C3	0.884	0.770	-0.136
O4	-1.455	-0.111	-0.198
H5	-0.313	-0.020	1.566
H6	1.606	-1.252	0.515
H7	0.706	-1.235	-1.077
H8	1.566	1.305	0.516
H9	0.678	1.256	-1.083
H10	-1.908	0.732	-0.101

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4891	1.5016	1.3939	1.0900	2.2231	2.1921	2.2368	2.2124	1.9167
C2	1.4891		1.5091	2.4445	2.2136	1.0839	1.0836	2.2437	2.2208	3.1760
C3	1.5016	1.5091		2.4997	2.2256	2.2438	2.2224	1.0846	1.0843	2.7919
O4	1.3939	2.4445	2.4997		2.1030	3.3434	2.5891	3.4119	2.6837	0.9620
H5	1.0900	2.2136	2.2256	2.1030		2.5115	3.0825	2.5282	3.1030	2.4260
H6	2.2231	1.0839	2.2438	3.3434	2.5115		1.8292	2.5570	3.1157	4.0820
H7	2.1921	1.0836	2.2224	2.5891	3.0825	1.8292		3.1190	2.4918	3.4135
H8	2.2368	2.2437	1.0846	3.4119	2.5282	2.5570	3.1190		1.8294	3.5747
H9	2.2124	2.2208	1.0843	2.6837	3.1030	3.1157	2.4918	1.8294		2.8153
H10	1.9167	3.1760	2.7919	0.9620	2.4260	4.0820	3.4135	3.5747	2.8153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.105	C1	C2	H6	118.691
C1	C2	H7	115.983	C1	C3	C2	59.286
C1	C3	H8	118.864	C1	C3	H9	116.723
C1	O4	H10	107.476	C2	C1	C3	60.609
C2	C1	O4	115.931	C2	C1	H5	117.420
C2	C3	H8	118.869	C2	C3	H9	116.859
C3	C1	O4	119.340	C3	C1	H5	117.483
C3	C2	H6	118.928	C3	C2	H7	117.047
O4	C1	H5	115.156	H6	C2	H7	115.109
H8	C3	H9	115.017

All results from a given calculation for C₃H₅OH (Cyclopropanol)

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	0.115
2	C	-0.290
3	C	-0.310
4	O	-0.545
5	H	0.122
6	H	0.142
7	H	0.159
8	H	0.138
9	H	0.147
10	H	0.321

	x	y	z	Total
	0.328	1.357	0.638	1.535
CHELPG
AIM
ESP

	x	y	z
x	5.238	-0.202	0.139
y	-0.202	4.964	0.007
z	0.139	0.007	4.585

<r²>	72.649
(<r²>)^1/2	8.523

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)