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	hartrees
Energy at 0K	-192.960576
Energy at 298.15K
HF Energy	-192.739642
Nuclear repulsion energy	124.357252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3804	3804	12.57
2	A	3259	3259	19.27
3	A	3242	3242	4.10
4	A	3165	3165	8.28
5	A	3154	3154	17.87
6	A	3134	3134	42.25
7	A	1534	1534	14.39
8	A	1480	1480	3.42
9	A	1440	1440	3.88
10	A	1323	1323	92.51
11	A	1245	1245	51.82
12	A	1215	1215	0.20
13	A	1205	1205	6.87
14	A	1138	1138	0.80
15	A	1076	1076	3.74
16	A	1057	1057	24.33
17	A	999	999	13.09
18	A	943	943	25.54
19	A	849	849	10.04
20	A	827	827	6.53
21	A	769	769	4.48
22	A	414	414	25.42
23	A	409	409	10.90
24	A	332	332	122.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.237	-0.013	0.483
C2	0.906	-0.744	-0.135
C3	0.888	0.773	-0.137
O4	-1.458	-0.109	-0.199
H5	-0.316	-0.015	1.568
H6	1.607	-1.258	0.510
H7	0.695	-1.237	-1.075
H8	1.575	1.304	0.511
H9	0.678	1.256	-1.083
H10	-1.920	0.728	-0.097

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4907	1.5062	1.4016	1.0878	2.2249	2.1890	2.2400	2.2140	1.9286
C2	1.4907		1.5173	2.4483	2.2190	1.0824	1.0820	2.2491	2.2254	3.1869
C3	1.5062	1.5173		2.5070	2.2313	2.2497	2.2262	1.0831	1.0828	2.8090
O4	1.4016	2.4483	2.5070		2.1058	3.3489	2.5830	3.4199	2.6848	0.9618
H5	1.0878	2.2190	2.2313	2.1058		2.5220	3.0819	2.5361	3.1038	2.4288
H6	2.2249	1.0824	2.2497	3.3489	2.5220		1.8289	2.5620	3.1181	4.0932
H7	2.1890	1.0820	2.2262	2.5830	3.0819	1.8289		3.1215	2.4930	3.4139
H8	2.2400	2.2491	1.0831	3.4199	2.5361	2.5620	3.1215		1.8295	3.5939
H9	2.2140	2.2254	1.0828	2.6848	3.1038	3.1181	2.4930	1.8295		2.8291
H10	1.9286	3.1869	2.8090	0.9618	2.4288	4.0932	3.4139	3.5939	2.8291

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.089	C1	C2	H6	118.830
C1	C2	H7	115.697	C1	C3	C2	59.080
C1	C3	H8	118.878	C1	C3	H9	116.607
C1	O4	H10	107.933	C2	C1	C3	60.831
C2	C1	O4	115.631	C2	C1	H5	117.915
C2	C3	H8	118.793	C2	C3	H9	116.724
C3	C1	O4	119.075	C3	C1	H5	117.767
C3	C2	H6	118.895	C3	C2	H7	116.850
O4	C1	H5	114.952	H6	C2	H7	115.343
H8	C3	H9	115.280

All results from a given calculation for C₃H₅OH (Cyclopropanol)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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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All results from a given calculation for C3H5OH (Cyclopropanol)

using model chemistry: B2PLYP=FULLultrafine/6-311G*

States and conformations

All results from a given calculation for C₃H₅OH (Cyclopropanol)