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	hartrees
Energy at 0K	-192.939956
Energy at 298.15K	-192.946802
HF Energy	-192.939956
Nuclear repulsion energy	123.832864

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3690	3664	16.07
2	A	3162	3140	11.89
3	A	3146	3124	2.32
4	A	3073	3052	7.36
5	A	3064	3043	14.32
6	A	3023	3002	38.17
7	A	1448	1438	15.57
8	A	1400	1391	2.68
9	A	1366	1357	4.82
10	A	1259	1250	59.73
11	A	1195	1186	58.31
12	A	1153	1146	0.19
13	A	1151	1143	13.71
14	A	1083	1075	1.31
15	A	1020	1013	2.89
16	A	999	992	27.15
17	A	960	953	11.48
18	A	904	898	19.82
19	A	812	807	10.10
20	A	792	787	5.92
21	A	733	728	3.23
22	A	396	393	8.02
23	A	391	389	13.79
24	A	299	297	99.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	-0.010	0.481
C2	0.910	-0.745	-0.134
C3	0.893	0.773	-0.139
O4	-1.467	-0.111	-0.199
H5	-0.311	-0.012	1.574
H6	1.609	-1.264	0.520
H7	0.705	-1.241	-1.081
H8	1.580	1.311	0.514
H9	0.685	1.256	-1.093
H10	-1.928	0.737	-0.093

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4951	1.5086	1.4088	1.0955	2.2326	2.2007	2.2468	2.2206	1.9354
C2	1.4951		1.5180	2.4616	2.2237	1.0889	1.0889	2.2573	2.2304	3.2024
C3	1.5086	1.5180		2.5216	2.2362	2.2577	2.2316	1.0897	1.0894	2.8220
O4	1.4088	2.4616	2.5216		2.1186	3.3632	2.6027	3.4374	2.7025	0.9714
H5	1.0955	2.2237	2.2362	2.1186		2.5231	3.0969	2.5393	3.1165	2.4400
H6	2.2326	1.0889	2.2577	3.3632	2.5231		1.8390	2.5756	3.1316	4.1103
H7	2.2007	1.0889	2.2316	2.6027	3.0969	1.8390		3.1345	2.4974	3.4386
H8	2.2468	2.2573	1.0897	3.4374	2.5393	2.5756	3.1345		1.8402	3.6057
H9	2.2206	2.2304	1.0894	2.7025	3.1165	3.1316	2.4974	1.8402		2.8459
H10	1.9354	3.2024	2.8220	0.9714	2.4400	4.1103	3.4386	3.6057	2.8459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.083	C1	C2	H6	118.705
C1	C2	H7	115.895	C1	C3	C2	59.203
C1	C3	H8	118.824	C1	C3	H9	116.541
C1	O4	H10	107.378	C2	C1	C3	60.714
C2	C1	O4	115.892	C2	C1	H5	117.444
C2	C3	H8	118.996	C2	C3	H9	116.645
C3	C1	O4	119.576	C3	C1	H5	117.469
C3	C2	H6	119.086	C3	C2	H7	116.786
O4	C1	H5	114.981	H6	C2	H7	115.223
H8	C3	H9	115.233

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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	0.062
2	C	-0.189
3	C	-0.225
4	O	-0.302
5	H	0.068
6	H	0.099
7	H	0.100
8	H	0.091
9	H	0.100
10	H	0.196

	x	y	z	Total
	0.293	1.228	0.617	1.405
CHELPG
AIM
ESP

	x	y	z
x	6.325	-0.176	0.016
y	-0.176	5.950	-0.001
z	0.016	-0.001	5.449

<r²>	73.914
(<r²>)^1/2	8.597

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)