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	hartrees
Energy at 0K	-191.976618
Energy at 298.15K	-191.983577
HF Energy	-191.976618
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3596	3596	2.90
2	A	3309	3309	5.96
3	A	3292	3292	1.65
4	A	3210	3210	3.01
5	A	3200	3200	7.37
6	A	3173	3173	34.44
7	A	1530	1530	9.16
8	A	1499	1499	8.90
9	A	1452	1452	1.97
10	A	1320	1320	64.04
11	A	1218	1218	0.54
12	A	1202	1202	67.91
13	A	1193	1193	8.03
14	A	1163	1163	0.56
15	A	1112	1112	6.34
16	A	1084	1084	39.60
17	A	976	976	11.46
18	A	922	922	23.47
19	A	845	845	10.67
20	A	819	819	3.52
21	A	769	769	6.12
22	A	399	399	21.48
23	A	382	382	9.61
24	A	327	327	141.84

Atom	x (Å)	y (Å)	z (Å)
C1	-0.233	-0.007	0.492
C2	0.909	-0.753	-0.138
C3	0.902	0.776	-0.144
O4	-1.475	-0.110	-0.198
H5	-0.284	-0.005	1.578
H6	1.610	-1.268	0.506
H7	0.674	-1.237	-1.077
H8	1.593	1.298	0.506
H9	0.687	1.249	-1.094
H10	-1.946	0.751	-0.100

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5030	1.5197	1.4243	1.0870	2.2331	2.1901	2.2451	2.2233	1.9640
C2	1.5030		1.5295	2.4701	2.2202	1.0821	1.0820	2.2558	2.2301	3.2268
C3	1.5197	1.5295		2.5379	2.2328	2.2588	2.2302	1.0826	1.0826	2.8482
O4	1.4243	2.4701	2.5379		2.1407	3.3695	2.5805	3.4486	2.7067	0.9860
H5	1.0870	2.2202	2.2328	2.1407		2.5164	3.0796	2.5244	3.1075	2.4795
H6	2.2331	1.0821	2.2588	3.3695	2.5164		1.8396	2.5654	3.1222	4.1333
H7	2.1901	1.0820	2.2302	2.5805	3.0796	1.8396		3.1262	2.4861	3.4299
H8	2.2451	2.2558	1.0826	3.4486	2.5244	2.5654	3.1262		1.8393	3.6318
H9	2.2233	2.2301	1.0826	2.7067	3.1075	3.1222	2.4861	1.8393		2.8576
H10	1.9640	3.2268	2.8482	0.9860	2.4795	4.1333	3.4299	3.6318	2.8576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.142	C1	C2	H6	118.596
C1	C2	H7	114.850	C1	C3	C2	59.063
C1	C3	H8	118.285	C1	C3	H9	116.372
C1	O4	H10	107.755	C2	C1	C3	60.795
C2	C1	O4	115.068	C2	C1	H5	117.108
C2	C3	H8	118.443	C2	C3	H9	116.196
C3	C1	O4	119.066	C3	C1	H5	116.894
C3	C2	H6	118.738	C3	C2	H7	116.248
O4	C1	H5	116.313	H6	C2	H7	116.428
H8	C3	H9	116.314

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: wB97X-D/3-21G

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	-0.013
2	C	-0.445
3	C	-0.471
4	O	-0.570
5	H	0.209
6	H	0.225
7	H	0.251
8	H	0.222
9	H	0.236
10	H	0.355

	x	y	z	Total
	0.387	1.529	0.729	1.737
CHELPG
AIM
ESP

	x	y	z
x	4.847	-0.261	0.188
y	-0.261	4.554	0.015
z	0.188	0.015	4.150

<r²>	73.981
(<r²>)^1/2	8.601

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)