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	hartrees
Energy at 0K	-192.961925
Energy at 298.15K	-192.968293
HF Energy	-192.961925
Nuclear repulsion energy	116.039336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3734	3734	9.12
2	A	3288	3288	15.98
3	A	3217	3217	4.08
4	A	3195	3195	6.79
5	A	3082	3082	48.37
6	A	3035	3035	43.95
7	A	1773	1773	1.51
8	A	1558	1558	1.79
9	A	1512	1512	12.10
10	A	1453	1453	4.25
11	A	1348	1348	0.05
12	A	1290	1290	15.43
13	A	1249	1249	41.37
14	A	1176	1176	23.00
15	A	1073	1073	58.17
16	A	1068	1068	24.79
17	A	1023	1023	84.27
18	A	998	998	7.65
19	A	946	946	2.87
20	A	670	670	5.41
21	A	467	467	5.83
22	A	338	338	29.93
23	A	321	321	171.16
24	A	118	118	1.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.571	0.482	0.255
C2	-0.664	-0.362	0.235
C3	-1.850	0.061	-0.199
O4	1.648	-0.317	-0.291
H5	0.414	1.398	-0.330
H6	0.805	0.776	1.289
H7	-0.534	-1.368	0.625
H8	-2.729	-0.571	-0.171
H9	-1.983	1.060	-0.606
H10	2.501	0.147	-0.219

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4964	2.4993	1.4475	1.0978	1.0998	2.1869	3.4908	2.7572	2.0153
C2	1.4964		1.3319	2.3714	2.1397	2.1363	1.0869	2.1151	2.1140	3.2379
C3	2.4993	1.3319		3.5192	2.6324	3.1267	2.1104	1.0836	1.0863	4.3520
O4	1.4475	2.3714	3.5192		2.1126	2.0975	2.5895	4.3860	3.8959	0.9739
H5	1.0978	2.1397	2.6324	2.1126		1.7777	3.0759	3.7126	2.4370	2.4358
H6	1.0998	2.1363	3.1267	2.0975	1.7777		2.6135	4.0546	3.3838	2.3547
H7	2.1869	1.0869	2.1104	2.5895	3.0759	2.6135		2.4671	3.0838	3.4958
H8	3.4908	2.1151	1.0836	4.3860	3.7126	4.0546	2.4671		1.8454	5.2797
H9	2.7572	2.1140	1.0863	3.8959	2.4370	3.3838	3.0838	1.8454		4.5929
H10	2.0153	3.2379	4.3520	0.9739	2.4358	2.3547	3.4958	5.2797	4.5929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.072	C1	C2	H7	114.754
C1	O4	H10	111.153	C2	C1	O4	107.311
C2	C1	H5	110.188	C2	C1	H6	109.796
C2	C3	H8	121.903	C2	C3	H9	121.570
C3	C2	H7	121.166	O4	C1	H5	111.454
O4	C1	H6	110.110	H5	C1	H6	107.984
H8	C3	H9	116.526

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

using model chemistry: M06-2X/6-31G

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	-0.107
2	C	-0.061
3	C	-0.331
4	O	-0.644
5	H	0.147
6	H	0.153
7	H	0.171
8	H	0.152
9	H	0.142
10	H	0.377

	x	y	z	Total
	0.348	1.771	0.916	2.024
CHELPG
AIM
ESP

	x	y	z
x	7.120	-0.156	0.773
y	-0.156	4.547	-0.490
z	0.773	-0.490	3.246

<r²>	93.620
(<r²>)^1/2	9.676

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

using model chemistry: M06-2X/6-31G

States and conformations

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