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	hartrees
Energy at 0K	-193.121181
Energy at 298.15K	-193.128181
HF Energy	-193.121181
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3894	3722	31.06
2	A	3259	3115	12.90
3	A	3243	3100	2.43
4	A	3167	3027	5.45
5	A	3158	3019	14.83
6	A	3137	2999	32.74
7	A	1522	1455	16.79
8	A	1468	1403	3.16
9	A	1428	1365	8.06
10	A	1311	1253	75.52
11	A	1243	1189	68.65
12	A	1203	1150	2.32
13	A	1202	1149	0.65
14	A	1132	1083	0.74
15	A	1083	1035	1.27
16	A	1064	1017	22.30
17	A	1000	956	10.92
18	A	941	900	23.40
19	A	848	811	9.69
20	A	830	794	7.47
21	A	769	735	4.99
22	A	419	401	9.69
23	A	411	393	12.47
24	A	305	292	109.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	-0.017	0.477
C2	0.908	-0.737	-0.137
C3	0.881	0.772	-0.134
O4	-1.454	-0.111	-0.196
H5	-0.314	-0.026	1.560
H6	1.606	-1.246	0.513
H7	0.712	-1.230	-1.078
H8	1.557	1.304	0.519
H9	0.674	1.257	-1.078
H10	-1.911	0.726	-0.105

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4860	1.4986	1.3941	1.0855	2.2157	2.1886	2.2292	2.2073	1.9215
C2	1.4860		1.5093	2.4451	2.2090	1.0803	1.0802	2.2404	2.2177	3.1766
C3	1.4986	1.5093		2.4970	2.2213	2.2395	2.2191	1.0808	1.0808	2.7920
O4	1.3941	2.4451	2.4970		2.0955	3.3402	2.5927	3.4037	2.6794	0.9576
H5	1.0855	2.2090	2.2213	2.0955		2.5047	3.0759	2.5214	3.0951	2.4263
H6	2.2157	1.0803	2.2395	3.3402	2.5047		1.8246	2.5507	3.1084	4.0791
H7	2.1886	1.0802	2.2191	2.5927	3.0759	1.8246		3.1120	2.4870	3.4133
H8	2.2292	2.2404	1.0808	3.4037	2.5214	2.5507	3.1120		1.8249	3.5712
H9	2.2073	2.2177	1.0808	2.6794	3.0951	3.1084	2.4870	1.8249		2.8126
H10	1.9215	3.1766	2.7920	0.9576	2.4263	4.0791	3.4133	3.5712	2.8126

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.036	C1	C2	H6	118.549
C1	C2	H7	116.151	C1	C3	C2	59.210
C1	C3	H8	118.696	C1	C3	H9	116.752
C1	O4	H10	108.145	C2	C1	C3	60.754
C2	C1	O4	116.158	C2	C1	H5	117.569
C2	C3	H8	118.828	C2	C3	H9	116.819
C3	C1	O4	119.310	C3	C1	H5	117.653
C3	C2	H6	118.791	C3	C2	H7	116.979
O4	C1	H5	114.798	H6	C2	H7	115.248
H8	C3	H9	115.178

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: wB97X-D/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	0.082
2	C	-0.197
3	C	-0.244
4	O	-0.321
5	H	0.081
6	H	0.100
7	H	0.104
8	H	0.095
9	H	0.108
10	H	0.192

	x	y	z	Total
	0.364	1.284	0.653	1.486
CHELPG
AIM
ESP

	x	y	z
x	5.939	-0.153	0.006
y	-0.153	5.696	0.000
z	0.006	0.000	5.181

<r²>	72.806
(<r²>)^1/2	8.533

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)