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	hartrees
Energy at 0K	-191.972514
Energy at 298.15K	-191.978742
HF Energy	-191.972514
Nuclear repulsion energy	115.609041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3526	3389	0.64
2	A	3243	3118	14.66
3	A	3188	3064	3.18
4	A	3157	3035	7.49
5	A	3015	2898	55.22
6	A	2969	2854	53.14
7	A	1728	1661	2.25
8	A	1564	1504	2.18
9	A	1505	1447	9.09
10	A	1453	1397	2.88
11	A	1341	1289	0.23
12	A	1288	1238	35.53
13	A	1249	1201	32.65
14	A	1161	1116	8.63
15	A	1048	1007	9.81
16	A	1033	993	45.31
17	A	993	954	49.38
18	A	973	936	53.65
19	A	919	883	5.05
20	A	638	614	5.99
21	A	462	444	5.07
22	A	311	299	12.24
23	A	282	271	150.40
24	A	104	100	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.570	0.500	0.221
C2	-0.661	-0.361	0.212
C3	-1.864	0.051	-0.179
O4	1.666	-0.333	-0.262
H5	0.404	1.394	-0.401
H6	0.754	0.842	1.256
H7	-0.501	-1.370	0.584
H8	-2.733	-0.598	-0.133
H9	-2.028	1.055	-0.564
H10	2.502	0.194	-0.170

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5026	2.5074	1.4591	1.1018	1.1048	2.1858	3.4991	2.7703	1.9947
C2	1.5026		1.3300	2.3755	2.1426	2.1309	1.0877	2.1137	2.1153	3.2341
C3	2.5074	1.3300		3.5522	2.6454	3.0883	2.1117	1.0858	1.0879	4.3684
O4	1.4591	2.3755	3.5522		2.1433	2.1252	2.5477	4.4094	3.9578	0.9919
H5	1.1018	2.1426	2.6454	2.1433		1.7806	3.0711	3.7261	2.4611	2.4278
H6	1.1048	2.1309	3.0883	2.1252	1.7806		2.6312	4.0205	3.3310	2.3469
H7	2.1858	1.0877	2.1117	2.5477	3.0711	2.6312		2.4681	3.0872	3.4690
H8	3.4991	2.1137	1.0858	4.4094	3.7261	4.0205	2.4681		1.8484	5.2948
H9	2.7703	2.1153	1.0879	3.9578	2.4611	3.3310	3.0872	1.8484		4.6278
H10	1.9947	3.2341	4.3684	0.9919	2.4278	2.3469	3.4690	5.2948	4.6278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.438	C1	C2	H7	114.146
C1	O4	H10	107.406	C2	C1	O4	106.648
C2	C1	H5	109.753	C2	C1	H6	108.662
C2	C3	H8	121.756	C2	C3	H9	121.740
C3	C2	H7	121.395	O4	C1	H5	112.895
O4	C1	H6	111.220	H5	C1	H6	107.601
H8	C3	H9	116.504

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

using model chemistry: B3PW91/3-21G

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	-0.231
2	C	-0.184
3	C	-0.423
4	O	-0.561
5	H	0.199
6	H	0.206
7	H	0.231
8	H	0.212
9	H	0.202
10	H	0.348

	x	y	z	Total
	0.416	1.622	0.756	1.837
CHELPG
AIM
ESP

	x	y	z
x	7.077	-0.086	0.723
y	-0.086	4.403	-0.467
z	0.723	-0.467	2.935

<r²>	94.155
(<r²>)^1/2	9.703

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

using model chemistry: B3PW91/3-21G

States and conformations

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