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	hartrees
Energy at 0K	-193.027273
Energy at 298.15K	-193.033497
HF Energy	-192.785818
Nuclear repulsion energy	116.803306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3848	3692	27.10
2	A	3245	3114	13.53
3	A	3175	3046	5.88
4	A	3156	3028	10.31
5	A	3041	2918	41.96
6	A	3000	2878	53.26
7	A	1713	1643	1.95
8	A	1526	1464	1.37
9	A	1483	1423	14.19
10	A	1434	1376	5.01
11	A	1322	1268	0.29
12	A	1286	1234	18.89
13	A	1243	1192	52.91
14	A	1172	1124	13.04
15	A	1064	1021	88.64
16	A	1037	995	18.98
17	A	977	937	13.52
18	A	963	924	36.33
19	A	927	889	1.43
20	A	661	634	5.66
21	A	448	430	3.42
22	A	334	321	9.62
23	A	235	226	111.87
24	A	115	110	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.585	0.453	0.288
C2	-0.668	-0.359	0.258
C3	-1.828	0.077	-0.221
O4	1.621	-0.301	-0.339
H5	0.420	1.407	-0.221
H6	0.850	0.668	1.329
H7	-0.586	-1.358	0.670
H8	-2.716	-0.538	-0.198
H9	-1.924	1.066	-0.649
H10	2.456	0.144	-0.175

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4930	2.4939	1.4269	1.0940	1.0957	2.1897	3.4798	2.7468	1.9524
C2	1.4930		1.3283	2.3663	2.1290	2.1233	1.0834	2.1055	2.1046	3.1936
C3	2.4939	1.3283		3.4712	2.6120	3.1504	2.0959	1.0800	1.0819	4.2841
O4	1.4269	2.3663	3.4712		2.0909	2.0778	2.6469	4.3452	3.8115	0.9601
H5	1.0940	2.1290	2.6120	2.0909		1.7702	3.0742	3.6899	2.4069	2.3958
H6	1.0957	2.1233	3.1504	2.0778	1.7702		2.5701	4.0625	3.4300	2.2620
H7	2.1897	1.0834	2.0959	2.6469	3.0742	2.5701		2.4415	3.0662	3.4962
H8	3.4798	2.1055	1.0800	4.3452	3.6899	4.0625	2.4415		1.8442	5.2161
H9	2.7468	2.1046	1.0819	3.8115	2.4069	3.4300	3.0662	1.8442		4.5002
H10	1.9524	3.1936	4.2841	0.9601	2.3958	2.2620	3.4962	5.2161	4.5002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.146	C1	C2	H7	115.489
C1	O4	H10	108.163	C2	C1	O4	108.249
C2	C1	H5	109.809	C2	C1	H6	109.254
C2	C3	H8	121.575	C2	C3	H9	121.336
C3	C2	H7	120.363	O4	C1	H5	111.402
O4	C1	H6	110.220	H5	C1	H6	107.888
H8	C3	H9	117.089

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

using model chemistry: B2PLYP/cc-pVTZ

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	0.019
2	C	-0.086
3	C	-0.305
4	O	-0.344
5	H	0.061
6	H	0.065
7	H	0.136
8	H	0.130
9	H	0.122
10	H	0.202

	x	y	z	Total
	0.376	1.272	0.869	1.586
CHELPG
AIM
ESP

	x	y	z
x	7.951	-0.147	0.702
y	-0.147	5.389	-0.362
z	0.702	-0.362	4.601

<r²>	92.660
(<r²>)^1/2	9.626

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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