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	hartrees
Energy at 0K	-192.992193
Energy at 298.15K	-192.998456
HF Energy	-192.782579
Nuclear repulsion energy	116.695955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3842	3667	24.03
2	A	3254	3106	13.81
3	A	3185	3040	6.68
4	A	3164	3020	9.77
5	A	3053	2914	43.90
6	A	3011	2874	54.19
7	A	1716	1638	1.53
8	A	1528	1458	1.86
9	A	1490	1422	16.84
10	A	1440	1374	3.31
11	A	1330	1269	0.45
12	A	1294	1235	17.09
13	A	1245	1188	56.02
14	A	1177	1124	15.38
15	A	1054	1006	89.62
16	A	1034	987	24.80
17	A	975	930	7.37
18	A	939	896	42.99
19	A	928	886	2.99
20	A	664	634	5.59
21	A	448	428	3.43
22	A	341	326	11.57
23	A	259	247	129.33
24	A	119	114	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.586	0.449	0.300
C2	-0.670	-0.357	0.268
C3	-1.824	0.078	-0.228
O4	1.616	-0.299	-0.353
H5	0.421	1.413	-0.195
H6	0.863	0.645	1.342
H7	-0.594	-1.352	0.693
H8	-2.715	-0.534	-0.210
H9	-1.913	1.063	-0.670
H10	2.456	0.134	-0.174

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10
C1		1.4929	2.4940	1.4311	1.0950	1.0966	2.1890	3.4811	2.7497	1.9554
C2	1.4929		1.3290	2.3700	2.1303	2.1237	1.0844	2.1072	2.1078	3.1957
C3	2.4940	1.3290		3.4627	2.6117	3.1633	2.0990	1.0811	1.0832	4.2807
O4	1.4311	2.3700	3.4627		2.0932	2.0812	2.6626	4.3400	3.7966	0.9620
H5	1.0950	2.1303	2.6117	2.0932		1.7741	3.0761	3.6909	2.4080	2.4033
H6	1.0966	2.1237	3.1633	2.0812	1.7741		2.5561	4.0743	3.4543	2.2578
H7	2.1890	1.0844	2.0990	2.6626	3.0761	2.5561		2.4460	3.0710	3.5024
H8	3.4811	2.1072	1.0811	4.3400	3.6909	4.0743	2.4460		1.8447	5.2144
H9	2.7497	2.1078	1.0832	3.7966	2.4080	3.4543	3.0710	1.8447		4.4950
H10	1.9554	3.1957	4.2807	0.9620	2.4033	2.2578	3.5024	5.2144	4.4950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.113	C1	C2	H7	115.369
C1	O4	H10	107.986	C2	C1	O4	108.282
C2	C1	H5	109.854	C2	C1	H6	109.236
C2	C3	H8	121.588	C2	C3	H9	121.478
C3	C2	H7	120.517	O4	C1	H5	111.219
O4	C1	H6	110.146	H5	C1	H6	108.088
H8	C3	H9	116.934

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

using model chemistry: B2PLYP/TZVP

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	-0.132
2	C	-0.038
3	C	-0.255
4	O	-0.376
5	H	0.096
6	H	0.098
7	H	0.127
8	H	0.109
9	H	0.109
10	H	0.262

	x	y	z	Total
	0.347	1.390	1.003	1.749
CHELPG
AIM
ESP

	x	y	z
x	7.878	-0.240	0.736
y	-0.240	5.304	-0.342
z	0.736	-0.342	4.733

<r²>	92.781
(<r²>)^1/2	9.632

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

using model chemistry: B2PLYP/TZVP

States and conformations

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