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	hartrees
Energy at 0K	-192.947809
Energy at 298.15K	-192.953901
HF Energy	-192.947809
Nuclear repulsion energy	116.041141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3711	3670	19.84
2	A	3148	3113	12.41
3	A	3073	3039	5.32
4	A	3061	3027	11.64
5	A	2933	2900	37.62
6	A	2895	2862	49.30
7	A	1661	1642	2.96
8	A	1448	1431	2.39
9	A	1415	1399	12.79
10	A	1365	1350	5.60
11	A	1271	1257	0.41
12	A	1232	1218	20.47
13	A	1186	1173	35.30
14	A	1123	1110	9.82
15	A	1011	1000	91.57
16	A	992	981	29.25
17	A	932	921	14.29
18	A	917	906	35.29
19	A	894	884	0.38
20	A	634	627	6.66
21	A	434	429	3.52
22	A	319	316	9.03
23	A	227	225	102.24
24	A	111	109	2.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.583	0.452	0.289
C2	-0.671	-0.362	0.254
C3	-1.839	0.077	-0.219
O4	1.636	-0.299	-0.342
H5	0.420	1.419	-0.221
H6	0.849	0.664	1.342
H7	-0.586	-1.373	0.664
H8	-2.736	-0.542	-0.193
H9	-1.940	1.077	-0.646
H10	2.476	0.147	-0.150

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4951	2.5028	1.4387	1.1053	1.1073	2.1991	3.4979	2.7624	1.9667
C2	1.4951		1.3347	2.3832	2.1421	2.1328	1.0942	2.1208	2.1198	3.2130
C3	2.5028	1.3347		3.4973	2.6281	3.1641	2.1103	1.0902	1.0925	4.3160
O4	1.4387	2.3832	3.4973		2.1076	2.0934	2.6646	4.3812	3.8437	0.9704
H5	1.1053	2.1421	2.6281	2.1076		1.7882	3.0968	3.7163	2.4228	2.4179
H6	1.1073	2.1328	3.1641	2.0934	1.7882		2.5827	4.0828	3.4505	2.2666
H7	2.1991	1.0942	2.1103	2.6646	3.0968	2.5827		2.4596	3.0912	3.5135
H8	3.4979	2.1208	1.0902	4.3812	3.7163	4.0828	2.4596		1.8605	5.2575
H9	2.7624	2.1198	1.0925	3.8437	2.4228	3.4505	3.0912	1.8605		4.5401
H10	1.9667	3.2130	4.3160	0.9704	2.4179	2.2666	3.5135	5.2575	4.5401

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.276	C1	C2	H7	115.395
C1	O4	H10	107.863	C2	C1	O4	108.637
C2	C1	H5	110.025	C2	C1	H6	109.174
C2	C3	H8	121.666	C2	C3	H9	121.382
C3	C2	H7	120.325	O4	C1	H5	111.211
O4	C1	H6	109.935	H5	C1	H6	107.838
H8	C3	H9	116.951

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

using model chemistry: PBEPBEultrafine/aug-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	-0.001
2	C	-0.209
3	C	-0.796
4	O	-0.429
5	H	0.186
6	H	0.220
7	H	0.361
8	H	0.320
9	H	0.227
10	H	0.123

	x	y	z	Total
	0.309	1.242	0.905	1.567
CHELPG
AIM
ESP

	x	y	z
x	9.120	-0.175	0.569
y	-0.175	6.392	-0.196
z	0.569	-0.196	5.857

<r²>	93.935
(<r²>)^1/2	9.692

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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