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	hartrees
Energy at 0K	-36.443876
Energy at 298.15K	-36.450750
HF Energy	-36.443876
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3779	3779	6.03
2	A	3298	3298	42.03
3	A	3277	3277	6.21
4	A	3197	3197	15.33
5	A	3182	3182	29.32
6	A	3178	3178	36.79
7	A	1526	1526	16.65
8	A	1471	1471	8.14
9	A	1408	1408	8.88
10	A	1276	1276	35.25
11	A	1220	1220	84.75
12	A	1191	1191	0.54
13	A	1185	1185	17.97
14	A	1140	1140	0.90
15	A	1104	1104	5.78
16	A	1087	1087	32.04
17	A	986	986	11.80
18	A	936	936	30.20
19	A	847	847	13.59
20	A	816	816	11.50
21	A	767	767	7.96
22	A	395	395	7.20
23	A	393	393	16.29
24	A	270	270	184.72

Atom	x (Å)	y (Å)	z (Å)
C1	-0.236	-0.013	0.503
C2	0.922	-0.761	-0.142
C3	0.912	0.788	-0.141
O4	-1.486	-0.107	-0.205
H5	-0.332	-0.020	1.591
H6	1.629	-1.283	0.503
H7	0.696	-1.254	-1.088
H8	1.606	1.314	0.517
H9	0.701	1.283	-1.090
H10	-1.991	0.727	-0.115

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5215	1.5406	1.4391	1.0930	2.2564	2.2221	2.2710	2.2576	2.0013
C2	1.5215		1.5485	2.4957	2.2633	1.0906	1.0905	2.2819	2.2640	3.2699
C3	1.5406	1.5485		2.5600	2.2802	2.2843	2.2611	1.0920	1.0915	2.9029
O4	1.4391	2.4957	2.5600		2.1370	3.4040	2.6183	3.4791	2.7387	0.9780
H5	1.0930	2.2633	2.2802	2.1370		2.5730	3.1232	2.5867	3.1556	2.4944
H6	2.2564	1.0906	2.2843	3.4040	2.5730		1.8449	2.5971	3.1602	4.1855
H7	2.2221	1.0905	2.2611	2.6183	3.1232	1.8449		3.1622	2.5373	3.4760
H8	2.2710	2.2819	1.0920	3.4791	2.5867	2.5971	3.1622		1.8452	3.6991
H9	2.2576	2.2640	1.0915	2.7387	3.1556	3.1602	2.5373	1.8452		2.9165
H10	2.0013	3.2699	2.9029	0.9780	2.4944	4.1855	3.4760	3.6991	2.9165

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.233	C1	C2	H6	118.562
C1	C2	H7	115.589	C1	C3	C2	59.016
C1	C3	H8	118.230	C1	C3	H9	117.099
C1	O4	H10	110.326	C2	C1	C3	60.751
C2	C1	O4	114.882	C2	C1	H5	119.008
C2	C3	H8	118.558	C2	C3	H9	117.032
C3	C1	O4	118.403	C3	C1	H5	118.975
C3	C2	H6	118.867	C3	C2	H7	116.852
O4	C1	H5	114.431	H6	C2	H7	115.528
H8	C3	H9	115.356

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: wB97X-D/CEP-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	-0.098
2	C	-0.318
3	C	-0.389
4	O	-0.444
5	H	0.203
6	H	0.178
7	H	0.184
8	H	0.165
9	H	0.184
10	H	0.334

	x	y	z	Total
	0.707	1.649	0.948	2.029
CHELPG
AIM
ESP

	x	y	z
x	5.363	-0.242	-0.057
y	-0.242	5.131	0.040
z	-0.057	0.040	4.220

<r²>	64.480
(<r²>)^1/2	8.030

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: wB97X-D/CEP-31G

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)