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	hartrees
Energy at 0K	-192.940843
Energy at 298.15K	-192.946977
HF Energy	-192.940843
Nuclear repulsion energy	115.997946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3712	3671	15.55
2	A	3156	3121	13.30
3	A	3082	3048	6.99
4	A	3067	3033	11.14
5	A	2932	2900	46.80
6	A	2894	2862	54.83
7	A	1667	1648	2.49
8	A	1453	1437	2.71
9	A	1422	1406	13.76
10	A	1374	1358	2.19
11	A	1277	1263	0.77
12	A	1242	1228	25.32
13	A	1191	1178	40.10
14	A	1130	1118	9.64
15	A	1011	999	81.98
16	A	1001	990	35.22
17	A	931	920	11.14
18	A	916	906	42.64
19	A	897	887	1.40
20	A	641	634	6.40
21	A	436	431	3.63
22	A	325	321	9.63
23	A	243	240	120.99
24	A	116	115	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.452	0.292
C2	-0.671	-0.358	0.261
C3	-1.838	0.075	-0.223
O4	1.631	-0.298	-0.352
H5	0.417	1.426	-0.207
H6	0.854	0.655	1.348
H7	-0.586	-1.365	0.684
H8	-2.736	-0.544	-0.195
H9	-1.938	1.071	-0.664
H10	2.476	0.127	-0.127

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4958	2.5062	1.4382	1.1071	1.1090	2.1970	3.5019	2.7693	1.9626
C2	1.4958		1.3355	2.3835	2.1415	2.1295	1.0951	2.1227	2.1224	3.2077
C3	2.5062	1.3355		3.4912	2.6284	3.1703	2.1129	1.0913	1.0935	4.3148
O4	1.4382	2.3835	3.4912		2.1128	2.0987	2.6699	4.3769	3.8356	0.9718
H5	1.1071	2.1415	2.6284	2.1128		1.7896	3.0962	3.7177	2.4256	2.4351
H6	1.1090	2.1295	3.1703	2.0987	1.7896		2.5680	4.0873	3.4668	2.2554
H7	2.1970	1.0951	2.1129	2.6699	3.0962	2.5680		2.4638	3.0952	3.5010
H8	3.5019	2.1227	1.0913	4.3769	3.7177	4.0873	2.4638		1.8610	5.2551
H9	2.7693	2.1224	1.0935	3.8356	2.4256	3.4668	3.0952	1.8610		4.5457
H10	1.9626	3.2077	4.3148	0.9718	2.4351	2.2554	3.5010	5.2551	4.5457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.450	C1	C2	H7	115.106
C1	O4	H10	107.469	C2	C1	O4	108.640
C2	C1	H5	109.823	C2	C1	H6	108.769
C2	C3	H8	121.696	C2	C3	H9	121.485
C3	C2	H7	120.441	O4	C1	H5	111.558
O4	C1	H6	110.293	H5	C1	H6	107.720
H8	C3	H9	116.818

All results from a given calculation for C₃H₆O (2-Propen-1-ol)

using model chemistry: PBEPBE/TZVP

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	-0.198
2	C	-0.039
3	C	-0.269
4	O	-0.339
5	H	0.109
6	H	0.115
7	H	0.131
8	H	0.117
9	H	0.116
10	H	0.257

	x	y	z	Total
	0.408	1.283	1.022	1.690
CHELPG
AIM
ESP

	x	y	z
x	8.453	-0.182	0.774
y	-0.182	5.596	-0.360
z	0.774	-0.360	4.898

<r²>	93.755
(<r²>)^1/2	9.683

All results from a given calculation for C3H6O (2-Propen-1-ol)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₃H₆O (2-Propen-1-ol)