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	hartrees
Energy at 0K	-192.988376
Energy at 298.15K	-192.983058
HF Energy	-193.123199
Nuclear repulsion energy	124.248193

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3805	3672	17.74
2	A	3234	3121	14.28
3	A	3217	3105	2.71
4	A	3142	3032	7.25
5	A	3132	3023	14.84
6	A	3094	2986	40.71
7	A	1501	1449	13.43
8	A	1453	1402	1.12
9	A	1420	1370	7.02
10	A	1305	1259	73.37
11	A	1233	1190	58.37
12	A	1194	1152	0.16
13	A	1191	1149	6.47
14	A	1129	1090	0.56
15	A	1071	1034	1.56
16	A	1051	1014	18.40
17	A	990	956	11.03
18	A	928	895	19.48
19	A	835	805	8.66
20	A	815	787	4.81
21	A	755	729	2.82
22	A	404	390	12.33
23	A	400	386	11.42
24	A	311	300	98.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.241	-0.013	0.479
C2	0.910	-0.743	-0.134
C3	0.887	0.774	-0.136
O4	-1.460	-0.112	-0.198
H5	-0.319	-0.017	1.567
H6	1.609	-1.255	0.517
H7	0.714	-1.241	-1.077
H8	1.569	1.309	0.516
H9	0.684	1.261	-1.083
H10	-1.918	0.730	-0.104

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4945	1.5069	1.3982	1.0904	2.2282	2.1999	2.2419	2.2183	1.9249
C2	1.4945		1.5164	2.4538	2.2206	1.0841	1.0839	2.2509	2.2285	3.1888
C3	1.5069	1.5164		2.5096	2.2313	2.2502	2.2303	1.0848	1.0846	2.8057
O4	1.3982	2.4538	2.5096		2.1040	3.3522	2.6027	3.4211	2.6953	0.9629
H5	1.0904	2.2206	2.2313	2.1040		2.5198	3.0907	2.5348	3.1083	2.4306
H6	2.2282	1.0841	2.2502	3.3522	2.5198		1.8280	2.5647	3.1223	4.0945
H7	2.1999	1.0839	2.2303	2.6027	3.0907	1.8280		3.1260	2.5024	3.4291
H8	2.2419	2.2509	1.0848	3.4211	2.5348	2.5647	3.1260		1.8286	3.5885
H9	2.2183	2.2285	1.0846	2.6953	3.1083	3.1223	2.5024	1.8286		2.8302
H10	1.9249	3.1888	2.8057	0.9629	2.4306	4.0945	3.4291	3.5885	2.8302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.070	C1	C2	H6	118.705
C1	C2	H7	116.239	C1	C3	C2	59.245
C1	C3	H8	119.007	C1	C3	H9	116.763
C1	O4	H10	108.228	C2	C1	C3	60.685
C2	C1	O4	115.934	C2	C1	H5	117.602
C2	C3	H8	118.787	C2	C3	H9	117.102
C3	C1	O4	119.603	C3	C1	H5	117.567
C3	C2	H6	118.803	C3	C2	H7	117.277
O4	C1	H5	114.798	H6	C2	H7	114.899
H8	C3	H9	114.826

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: G4

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	0.135
2	C	-0.258
3	C	-0.287
4	O	-0.420
5	H	0.082
6	H	0.113
7	H	0.125
8	H	0.110
9	H	0.115
10	H	0.285

	x	y	z	Total
	0.286	1.242	0.585	1.403
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	73.170
(<r²>)^1/2	8.554

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: G4

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)