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	hartrees
Energy at 0K	-191.993416
Energy at 298.15K	-191.999652
HF Energy	-191.993416
Nuclear repulsion energy	115.831874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3563	3384	0.76
2	A	3263	3099	13.39
3	A	3208	3046	2.79
4	A	3176	3016	6.91
5	A	3039	2886	53.01
6	A	2994	2843	49.80
7	A	1742	1654	2.31
8	A	1573	1493	2.16
9	A	1514	1438	9.42
10	A	1462	1388	2.89
11	A	1348	1280	0.23
12	A	1295	1230	33.75
13	A	1258	1194	34.97
14	A	1168	1109	9.12
15	A	1056	1002	9.23
16	A	1046	993	50.26
17	A	1002	951	48.02
18	A	983	934	52.74
19	A	926	880	5.11
20	A	643	610	6.20
21	A	466	442	5.15
22	A	312	297	12.26
23	A	283	269	153.07
24	A	103	98	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.569	0.500	0.219
C2	-0.659	-0.361	0.209
C3	-1.861	0.051	-0.177
O4	1.663	-0.332	-0.259
H5	0.405	1.390	-0.406
H6	0.751	0.844	1.251
H7	-0.497	-1.370	0.577
H8	-2.728	-0.598	-0.132
H9	-2.026	1.055	-0.557
H10	2.499	0.190	-0.169

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5002	2.5029	1.4555	1.0998	1.1027	2.1823	3.4932	2.7646	1.9929
C2	1.5002		1.3280	2.3694	2.1395	2.1279	1.0860	2.1104	2.1119	3.2281
C3	2.5029	1.3280		3.5461	2.6420	3.0810	2.1090	1.0841	1.0863	4.3624
O4	1.4555	2.3694	3.5461		2.1380	2.1201	2.5384	4.4014	3.9521	0.9893
H5	1.0998	2.1395	2.6420	2.1380		1.7782	3.0656	3.7208	2.4580	2.4257
H6	1.1027	2.1279	3.0810	2.1201	1.7782		2.6300	4.0128	3.3206	2.3445
H7	2.1823	1.0860	2.1090	2.5384	3.0656	2.6300		2.4652	3.0828	3.4590
H8	3.4932	2.1104	1.0841	4.4014	3.7208	4.0128	2.4652		1.8459	5.2865
H9	2.7646	2.1119	1.0863	3.9521	2.4580	3.3206	3.0828	1.8459		4.6230
H10	1.9929	3.2281	4.3624	0.9893	2.4257	2.3445	3.4590	5.2865	4.6230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.386	C1	C2	H7	114.139
C1	O4	H10	107.675	C2	C1	O4	106.563
C2	C1	H5	109.790	C2	C1	H6	108.712
C2	C3	H8	121.750	C2	C3	H9	121.715
C3	C2	H7	121.455	O4	C1	H5	112.845
O4	C1	H6	111.192	H5	C1	H6	107.680
H8	C3	H9	116.535

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

using model chemistry: mPW1PW91/3-21G*

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	-0.233
2	C	-0.192
3	C	-0.430
4	O	-0.570
5	H	0.204
6	H	0.210
7	H	0.236
8	H	0.216
9	H	0.206
10	H	0.351

	x	y	z	Total
	0.410	1.640	0.759	1.853
CHELPG
AIM
ESP

	x	y	z
x	7.023	-0.100	0.718
y	-0.100	4.365	-0.461
z	0.718	-0.461	2.905

<r²>	93.857
(<r²>)^1/2	9.688

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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