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	hartrees
Energy at 0K	-193.080681
Energy at 298.15K	-193.087667
HF Energy	-193.080681
Nuclear repulsion energy	124.520685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3883	3696	33.29
2	A	3274	3116	9.64
3	A	3258	3101	2.67
4	A	3179	3025	6.36
5	A	3169	3016	13.91
6	A	3152	3000	31.14
7	A	1523	1450	20.87
8	A	1460	1390	3.21
9	A	1421	1352	12.83
10	A	1295	1232	58.16
11	A	1251	1190	76.96
12	A	1204	1146	5.91
13	A	1199	1141	0.38
14	A	1128	1074	1.40
15	A	1075	1023	2.82
16	A	1059	1008	28.10
17	A	1006	957	10.61
18	A	949	903	27.16
19	A	849	808	12.47
20	A	828	788	8.46
21	A	766	729	3.98
22	A	413	393	14.84
23	A	407	387	10.39
24	A	322	307	127.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	-0.014	0.479
C2	0.908	-0.740	-0.135
C3	0.885	0.772	-0.136
O4	-1.456	-0.110	-0.198
H5	-0.319	-0.022	1.565
H6	1.607	-1.254	0.515
H7	0.706	-1.234	-1.079
H8	1.566	1.306	0.518
H9	0.681	1.258	-1.083
H10	-1.924	0.725	-0.102

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4883	1.5015	1.3978	1.0889	2.2223	2.1924	2.2351	2.2142	1.9314
C2	1.4883		1.5118	2.4471	2.2162	1.0842	1.0841	2.2468	2.2229	3.1885
C3	1.5015	1.5118		2.5027	2.2298	2.2467	2.2240	1.0849	1.0847	2.8100
O4	1.3978	2.4471	2.5027		2.0995	3.3462	2.5915	3.4136	2.6879	0.9620
H5	1.0889	2.2162	2.2298	2.0995		2.5158	3.0839	2.5325	3.1070	2.4318
H6	2.2223	1.0842	2.2467	3.3462	2.5158		1.8305	2.5609	3.1178	4.0944
H7	2.1924	1.0841	2.2240	2.5915	3.0839	1.8305		3.1218	2.4923	3.4222
H8	2.2351	2.2468	1.0849	3.4136	2.5325	2.5609	3.1218		1.8306	3.5923
H9	2.2142	2.2229	1.0847	2.6879	3.1070	3.1178	2.4923	1.8306		2.8347
H10	1.9314	3.1885	2.8100	0.9620	2.4318	4.0944	3.4222	3.5923	2.8347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.055	C1	C2	H6	118.659
C1	C2	H7	116.029	C1	C3	C2	59.196
C1	C3	H8	118.692	C1	C3	H9	116.862
C1	O4	H10	108.451	C2	C1	C3	60.749
C2	C1	O4	115.933	C2	C1	H5	117.776
C2	C3	H8	118.903	C2	C3	H9	116.810
C3	C1	O4	119.318	C3	C1	H5	117.935
C3	C2	H6	118.942	C3	C2	H7	116.943
O4	C1	H5	114.622	H6	C2	H7	115.175
H8	C3	H9	115.080

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: mPW1PW91/6-31+G**

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	-0.108
2	C	-0.261
3	C	-0.344
4	O	-0.507
5	H	0.157
6	H	0.171
7	H	0.189
8	H	0.169
9	H	0.181
10	H	0.353

	x	y	z	Total
	0.495	1.420	0.763	1.686
CHELPG
AIM
ESP

	x	y	z
x	5.988	-0.092	-0.031
y	-0.092	5.674	-0.014
z	-0.031	-0.014	5.164

<r²>	73.237
(<r²>)^1/2	8.558

All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)