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	hartrees
Energy at 0K	-192.922063
Energy at 298.15K	-192.928320
HF Energy	-192.922063
Nuclear repulsion energy	116.915884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3856	3696	11.55
2	A	3241	3106	19.65
3	A	3174	3043	8.18
4	A	3151	3020	14.80
5	A	3026	2900	57.52
6	A	2984	2860	65.36
7	A	1745	1672	2.26
8	A	1523	1459	2.48
9	A	1489	1427	12.56
10	A	1435	1376	4.91
11	A	1318	1263	2.81
12	A	1293	1239	33.80
13	A	1257	1204	64.52
14	A	1171	1123	16.19
15	A	1103	1058	87.18
16	A	1037	994	18.78
17	A	975	935	8.01
18	A	946	907	49.34
19	A	929	891	2.68
20	A	655	627	5.92
21	A	454	435	4.70
22	A	329	315	11.46
23	A	271	260	143.59
24	A	119	114	1.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.585	0.455	0.267
C2	-0.663	-0.360	0.236
C3	-1.837	0.073	-0.203
O4	1.628	-0.302	-0.318
H5	0.425	1.405	-0.264
H6	0.826	0.697	1.315
H7	-0.559	-1.372	0.625
H8	-2.723	-0.552	-0.172
H9	-1.960	1.075	-0.609
H10	2.457	0.152	-0.152

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4905	2.4961	1.4150	1.1001	1.1025	2.1851	3.4858	2.7621	1.9424
C2	1.4905		1.3266	2.3576	2.1333	2.1203	1.0888	2.1096	2.1113	3.1855
C3	2.4961	1.3266		3.4871	2.6259	3.1274	2.0993	1.0853	1.0875	4.2952
O4	1.4150	2.3576	3.4871		2.0888	2.0754	2.6113	4.3611	3.8543	0.9595
H5	1.1001	2.1333	2.6259	2.0888		1.7759	3.0778	3.7086	2.4331	2.3901
H6	1.1025	2.1203	3.1274	2.0754	1.7759		2.5836	4.0457	3.4067	2.2609
H7	2.1851	1.0888	2.0993	2.6113	3.0778	2.5836		2.4479	3.0777	3.4677
H8	3.4858	2.1096	1.0853	4.3611	3.7086	4.0457	2.4479		1.8490	5.2282
H9	2.7621	2.1113	1.0875	3.8543	2.4331	3.4067	3.0777	1.8490		4.5360
H10	1.9424	3.1855	4.2952	0.9595	2.3901	2.2609	3.4677	5.2282	4.5360

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.667	C1	C2	H7	114.920
C1	O4	H10	108.249	C2	C1	O4	108.447
C2	C1	H5	109.956	C2	C1	H6	108.794
C2	C3	H8	121.687	C2	C3	H9	121.681
C3	C2	H7	120.406	O4	C1	H5	111.693
O4	C1	H6	110.445	H5	C1	H6	107.469
H8	C3	H9	116.631

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

using model chemistry: PBE1PBE/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	-0.243
2	C	-0.183
3	C	-0.450
4	O	-0.572
5	H	0.203
6	H	0.203
7	H	0.213
8	H	0.222
9	H	0.213
10	H	0.394

	x	y	z	Total
	0.515	1.411	0.918	1.761
CHELPG
AIM
ESP

	x	y	z
x	7.585	-0.152	0.775
y	-0.152	4.983	-0.418
z	0.775	-0.418	3.950

<r²>	92.577
(<r²>)^1/2	9.622

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

using model chemistry: PBE1PBE/6-311G*

States and conformations

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