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	hartrees
Energy at 0K	-193.077703
Energy at 298.15K	-193.083824
HF Energy	-193.077703
Nuclear repulsion energy	115.523231

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3624	3615	1.29
2	A	3127	3120	28.55
3	A	3060	3053	10.51
4	A	3047	3039	21.35
5	A	2906	2899	64.93
6	A	2871	2864	72.96
7	A	1660	1656	2.12
8	A	1481	1478	1.34
9	A	1440	1437	10.69
10	A	1397	1393	3.71
11	A	1286	1283	0.75
12	A	1251	1248	41.76
13	A	1208	1205	42.19
14	A	1134	1131	7.40
15	A	999	996	5.73
16	A	985	982	96.94
17	A	938	936	15.23
18	A	903	900	42.71
19	A	892	890	2.26
20	A	630	629	5.48
21	A	437	436	4.01
22	A	323	323	10.37
23	A	253	252	126.63
24	A	114	114	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.589	0.467	0.278
C2	-0.674	-0.351	0.261
C3	-1.851	0.067	-0.218
O4	1.642	-0.313	-0.337
H5	0.432	1.425	-0.255
H6	0.854	0.707	1.328
H7	-0.576	-1.354	0.691
H8	-2.743	-0.561	-0.179
H9	-1.972	1.057	-0.667
H10	2.487	0.132	-0.141

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5050	2.5217	1.4475	1.1069	1.1093	2.2012	3.5171	2.7927	1.9720
C2	1.5050		1.3382	2.3919	2.1549	2.1428	1.0953	2.1264	2.1287	3.2223
C3	2.5217	1.3382		3.5152	2.6560	3.1807	2.1148	1.0917	1.0936	4.3386
O4	1.4475	2.3919	3.5152		2.1191	2.1052	2.6568	4.3950	3.8790	0.9747
H5	1.1069	2.1549	2.6560	2.1191		1.7888	3.1036	3.7453	2.4664	2.4305
H6	1.1093	2.1428	3.1807	2.1052	1.7888		2.5881	4.1013	3.4770	2.2700
H7	2.2012	1.0953	2.1148	2.6568	3.1036	2.5881		2.4671	3.0996	3.5042
H8	3.5171	2.1264	1.0917	4.3950	3.7453	4.1013	2.4671		1.8569	5.2758
H9	2.7927	2.1287	1.0936	3.8790	2.4664	3.4770	3.0996	1.8569		4.5840
H10	1.9720	3.2223	4.3386	0.9747	2.4305	2.2700	3.5042	5.2758	4.5840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.874	C1	C2	H7	114.757
C1	O4	H10	107.398	C2	C1	O4	108.204
C2	C1	H5	110.250	C2	C1	H6	109.167
C2	C3	H8	121.787	C2	C3	H9	121.849
C3	C2	H7	120.367	O4	C1	H5	111.417
O4	C1	H6	110.152	H5	C1	H6	107.634
H8	C3	H9	116.364

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.214
2	C	-0.127
3	C	-0.402
4	O	-0.533
5	H	0.178
6	H	0.177
7	H	0.180
8	H	0.192
9	H	0.185
10	H	0.365

	x	y	z	Total
	0.455	1.332	0.951	1.699
CHELPG
AIM
ESP

	x	y	z
x	8.083	-0.067	0.832
y	-0.067	5.188	-0.469
z	0.832	-0.469	4.151

<r²>	94.507
(<r²>)^1/2	9.721

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

using model chemistry: BLYP/6-311G*

States and conformations

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