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	hartrees
Energy at 0K	-191.767322
Energy at 298.15K	-191.773549
HF Energy	-191.637091
Nuclear repulsion energy	115.403073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3500	3500	1.08
2	A	3258	3258	16.17
3	A	3206	3206	3.25
4	A	3174	3174	8.08
5	A	3044	3044	55.43
6	A	3007	3007	49.45
7	A	1718	1718	1.54
8	A	1597	1597	1.68
9	A	1528	1528	7.58
10	A	1470	1470	5.46
11	A	1358	1358	0.15
12	A	1297	1297	33.15
13	A	1261	1261	35.02
14	A	1173	1173	9.99
15	A	1055	1055	12.75
16	A	1034	1034	17.13
17	A	995	995	61.34
18	A	978	978	45.09
19	A	919	919	6.12
20	A	643	643	4.76
21	A	464	464	4.77
22	A	314	314	11.73
23	A	280	280	146.30
24	A	102	102	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.571	0.507	0.226
C2	-0.663	-0.358	0.221
C3	-1.866	0.049	-0.184
O4	1.666	-0.339	-0.264
H5	0.408	1.393	-0.403
H6	0.767	0.854	1.251
H7	-0.504	-1.360	0.604
H8	-2.732	-0.599	-0.140
H9	-2.028	1.046	-0.580
H10	2.504	0.189	-0.193

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.5066	2.5130	1.4682	1.0984	1.1003	2.1877	3.5029	2.7740	2.0036
C2	1.5066		1.3328	2.3791	2.1449	2.1388	1.0848	2.1149	2.1159	3.2403
C3	2.5130	1.3328		3.5542	2.6504	3.1051	2.1118	1.0831	1.0853	4.3722
O4	1.4682	2.3791	3.5542		2.1451	2.1276	2.5514	4.4083	3.9582	0.9926
H5	1.0984	2.1449	2.6504	2.1451		1.7770	3.0702	3.7283	2.4672	2.4266
H6	1.1003	2.1388	3.1051	2.1276	1.7770		2.6336	4.0370	3.3478	2.3547
H7	2.1877	1.0848	2.1118	2.5514	3.0702	2.6336		2.4694	3.0846	3.4765
H8	3.5029	2.1149	1.0831	4.4083	3.7283	4.0370	2.4694		1.8428	5.2959
H9	2.7740	2.1159	1.0853	3.9582	2.4672	3.3478	3.0846	1.8428		4.6290
H10	2.0036	3.2403	4.3722	0.9926	2.4266	2.3547	3.4765	5.2959	4.6290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.398	C1	C2	H7	114.190
C1	O4	H10	107.443	C2	C1	O4	106.207
C2	C1	H5	109.855	C2	C1	H6	109.266
C2	C3	H8	121.847	C2	C3	H9	121.756
C3	C2	H7	121.395	O4	C1	H5	112.598
O4	C1	H6	111.046	H5	C1	H6	107.839
H8	C3	H9	116.396

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

using model chemistry: B2PLYP/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	-0.177
2	C	-0.162
3	C	-0.376
4	O	-0.561
5	H	0.177
6	H	0.183
7	H	0.207
8	H	0.190
9	H	0.180
10	H	0.339

	x	y	z	Total
	0.360	1.634	0.716	1.820
CHELPG
AIM
ESP

	x	y	z
x	6.935	-0.085	0.703
y	-0.085	4.334	-0.484
z	0.703	-0.484	2.896

<r²>	94.583
(<r²>)^1/2	9.725

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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