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	hartrees
Energy at 0K	-192.044244
Energy at 298.15K	-192.050453
HF Energy	-192.044244
Nuclear repulsion energy	115.448698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3468	3347	1.67
2	A	3233	3119	16.92
3	A	3178	3066	3.85
4	A	3151	3041	8.26
5	A	3007	2902	55.66
6	A	2964	2860	56.11
7	A	1724	1664	1.92
8	A	1573	1518	2.00
9	A	1512	1459	8.24
10	A	1456	1405	4.57
11	A	1347	1300	0.15
12	A	1287	1242	35.04
13	A	1247	1203	33.13
14	A	1162	1121	8.30
15	A	1048	1011	9.94
16	A	1024	988	24.77
17	A	986	952	66.52
18	A	973	939	42.53
19	A	913	881	5.42
20	A	639	617	5.12
21	A	461	445	4.68
22	A	311	300	11.18
23	A	270	261	142.03
24	A	104	100	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.572	0.504	0.225
C2	-0.664	-0.356	0.220
C3	-1.864	0.049	-0.184
O4	1.666	-0.337	-0.267
H5	0.408	1.398	-0.396
H6	0.766	0.845	1.257
H7	-0.506	-1.360	0.605
H8	-2.733	-0.599	-0.137
H9	-2.027	1.047	-0.582
H10	2.506	0.189	-0.181

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5057	2.5117	1.4650	1.1007	1.1037	2.1863	3.5027	2.7753	2.0014
C2	1.5057		1.3298	2.3799	2.1457	2.1358	1.0867	2.1136	2.1147	3.2414
C3	2.5117	1.3298		3.5518	2.6505	3.1026	2.1105	1.0848	1.0868	4.3726
O4	1.4650	2.3799	3.5518		2.1468	2.1281	2.5536	4.4082	3.9563	0.9953
H5	1.1007	2.1457	2.6505	2.1468		1.7793	3.0727	3.7306	2.4671	2.4312
H6	1.1037	2.1358	3.1026	2.1281	1.7793		2.6272	4.0334	3.3502	2.3508
H7	2.1863	1.0867	2.1105	2.5536	3.0727	2.6272		2.4681	3.0854	3.4767
H8	3.5027	2.1136	1.0848	4.4082	3.7306	4.0334	2.4681		1.8454	5.2981
H9	2.7753	2.1147	1.0868	3.9563	2.4671	3.3502	3.0854	1.8454		4.6313
H10	2.0014	3.2414	4.3726	0.9953	2.4312	2.3508	3.4767	5.2981	4.6313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.589	C1	C2	H7	114.014
C1	O4	H10	107.333	C2	C1	O4	106.469
C2	C1	H5	109.850	C2	C1	H6	108.896
C2	C3	H8	121.846	C2	C3	H9	121.779
C3	C2	H7	121.381	O4	C1	H5	112.823
O4	C1	H6	111.111	H5	C1	H6	107.644
H8	C3	H9	116.375

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

using model chemistry: B3LYPultrafine/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	-0.190
2	C	-0.153
3	C	-0.377
4	O	-0.547
5	H	0.178
6	H	0.184
7	H	0.203
8	H	0.188
9	H	0.179
10	H	0.334

	x	y	z	Total
	0.393	1.585	0.733	1.790
CHELPG
AIM
ESP

	x	y	z
x	7.122	-0.070	0.734
y	-0.070	4.385	-0.483
z	0.734	-0.483	2.946

<r²>	94.412
(<r²>)^1/2	9.717

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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