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	hartrees
Energy at 0K	-192.877388
Energy at 298.15K	-192.883626
HF Energy	-192.877388
Nuclear repulsion energy	116.725056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3823	3633	17.20
2	A	3270	3107	15.08
3	A	3198	3040	6.06
4	A	3181	3023	11.73
5	A	3037	2886	57.68
6	A	2993	2844	61.21
7	A	1760	1673	1.22
8	A	1538	1462	1.86
9	A	1496	1422	15.31
10	A	1444	1372	5.70
11	A	1324	1258	1.87
12	A	1292	1228	37.89
13	A	1256	1194	49.95
14	A	1174	1116	15.93
15	A	1116	1060	85.75
16	A	1042	990	15.34
17	A	981	932	7.81
18	A	955	907	42.17
19	A	932	885	2.56
20	A	656	623	4.84
21	A	452	429	4.25
22	A	328	312	9.50
23	A	268	255	132.64
24	A	118	112	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.587	0.452	0.270
C2	-0.664	-0.364	0.237
C3	-1.838	0.077	-0.205
O4	1.630	-0.302	-0.320
H5	0.423	1.407	-0.254
H6	0.828	0.693	1.321
H7	-0.565	-1.377	0.626
H8	-2.730	-0.544	-0.178
H9	-1.955	1.080	-0.609
H10	2.456	0.172	-0.166

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4942	2.4998	1.4155	1.1021	1.1044	2.1909	3.4918	2.7621	1.9398
C2	1.4942		1.3299	2.3611	2.1358	2.1262	1.0896	2.1144	2.1140	3.1917
C3	2.4998	1.3299		3.4905	2.6243	3.1335	2.1037	1.0864	1.0883	4.2960
O4	1.4155	2.3611	3.4905		2.0935	2.0792	2.6205	4.3683	3.8526	0.9654
H5	1.1021	2.1358	2.6243	2.0935		1.7757	3.0830	3.7084	2.4263	2.3809
H6	1.1044	2.1262	3.1335	2.0792	1.7757		2.5908	4.0541	3.4089	2.2651
H7	2.1909	1.0896	2.1037	2.6205	3.0830	2.5908		2.4548	3.0818	3.4865
H8	3.4918	2.1144	1.0864	4.3683	3.7084	4.0541	2.4548		1.8507	5.2352
H9	2.7621	2.1140	1.0883	3.8526	2.4263	3.4089	3.0818	1.8507		4.5255
H10	1.9398	3.1917	4.2960	0.9654	2.3809	2.2651	3.4865	5.2352	4.5255

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.441	C1	C2	H7	115.074
C1	O4	H10	107.619	C2	C1	O4	108.445
C2	C1	H5	109.777	C2	C1	H6	108.890
C2	C3	H8	121.778	C2	C3	H9	121.582
C3	C2	H7	120.476	O4	C1	H5	111.916
O4	C1	H6	110.598	H5	C1	H6	107.174
H8	C3	H9	116.640

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

using model chemistry: PBE1PBE/6-31G*

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	-0.135
2	C	-0.081
3	C	-0.390
4	O	-0.627
5	H	0.153
6	H	0.156
7	H	0.176
8	H	0.173
9	H	0.166
10	H	0.409

	x	y	z	Total
	0.431	1.345	0.880	1.665
CHELPG
AIM
ESP

	x	y	z
x	7.245	-0.114	0.811
y	-0.114	4.718	-0.488
z	0.811	-0.488	3.523

<r²>	92.553
(<r²>)^1/2	9.620

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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