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	hartrees
Energy at 0K	-269.295901
Energy at 298.15K	-269.305843
Nuclear repulsion energy	194.262018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3648	8.98
2	A	3560	3523	101.41
3	A	3014	2982	39.57
4	A	3004	2973	58.21
5	A	2967	2936	42.63
6	A	2943	2913	47.12
7	A	2908	2877	71.13
8	A	2854	2824	95.16
9	A	1486	1470	4.04
10	A	1471	1455	3.53
11	A	1448	1433	90.91
12	A	1420	1405	7.14
13	A	1411	1396	2.03
14	A	1356	1342	2.21
15	A	1335	1322	0.67
16	A	1281	1268	32.31
17	A	1253	1240	1.81
18	A	1195	1183	16.82
19	A	1173	1161	45.91
20	A	1102	1091	26.18
21	A	1067	1056	73.66
22	A	1051	1040	62.63
23	A	936	926	1.31
24	A	890	880	2.95
25	A	885	876	16.65
26	A	804	796	9.23
27	A	573	567	158.13
28	A	491	486	2.73
29	A	381	377	4.95
30	A	331	327	19.24
31	A	281	278	75.33
32	A	215	212	1.85
33	A	109	108	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	-0.031	1.049	-0.344
C2	1.280	0.479	0.178
C3	-1.267	0.402	0.296
H4	-0.083	0.908	-1.437
H5	-0.031	2.137	-0.153
O6	1.300	-0.937	-0.099
O7	-1.474	-0.937	-0.133
H8	2.062	-1.330	0.357
H9	-0.597	-1.367	-0.073
H10	2.142	0.976	-0.308
H11	1.355	0.657	1.270
H12	-1.176	0.467	1.404
H13	-2.173	0.962	0.015

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5225	1.5340	1.1035	1.1051	2.4030	2.4632	3.2452	2.4957	2.1745	2.1635	2.1691	2.1736
C2	1.5225		2.5507	2.1570	2.1400	1.4430	3.1121	1.9784	2.6444	1.1072	1.1089	2.7451	3.4911
C3	1.5340	2.5507		2.1587	2.1765	2.9214	1.4208	3.7528	1.9271	3.5086	2.8083	1.1142	1.1021
H4	1.1035	2.1570	2.1587		1.7789	2.6654	2.6531	3.5815	2.7019	2.4957	3.0759	3.0763	2.5461
H5	1.1051	2.1400	2.1765	1.7789		3.3503	3.3955	4.0817	3.5502	2.4685	2.4771	2.5540	2.4489
O6	2.4030	1.4430	2.9214	2.6654	3.3503		2.7735	0.9716	1.9446	2.1007	2.1027	3.2188	3.9600
O7	2.4632	3.1121	1.4208	2.6531	3.3955	2.7735		3.5913	0.9787	4.0940	3.5369	2.1028	2.0291
H8	3.2452	1.9784	3.7528	3.5815	4.0817	0.9716	3.5913		2.6938	2.4010	2.2984	3.8485	4.8280
H9	2.4957	2.6444	1.9271	2.7019	3.5502	1.9446	0.9787	2.6938		3.6116	3.1160	2.4250	2.8139
H10	2.1745	1.1072	3.5086	2.4957	2.4685	2.1007	4.0940	2.4010	3.6116		1.7923	3.7680	4.3271
H11	2.1635	1.1089	2.8083	3.0759	2.4771	2.1027	3.5369	2.2984	3.1160	1.7923		2.5413	3.7571
H12	2.1691	2.7451	1.1142	3.0763	2.5540	3.2188	2.1028	3.8485	2.4250	3.7680	2.5413		1.7803
H13	2.1736	3.4911	1.1021	2.5461	2.4489	3.9600	2.0291	4.8280	2.8139	4.3271	3.7571	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.223	C1	C2	H10	110.569
C1	C2	H11	109.604	C1	C3	O7	112.889
C1	C3	H12	108.953	C1	C3	H13	110.011
C2	C1	C3	113.130	C2	C1	H4	109.413
C2	C1	H5	108.008	C2	O6	H8	108.451
C3	C1	H4	108.763	C3	C1	H5	110.061
C3	O7	H9	105.369	H4	C1	H5	107.302
O6	C2	H10	110.223	O6	C2	H11	110.279
O7	C3	H12	111.516	O7	C3	H13	106.392
H10	C2	H11	107.946	H12	C3	H13	106.884

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)

using model chemistry: PBEPBE/6-311G*

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	-0.484
2	C	-0.212
3	C	-0.200
4	H	0.226
5	H	0.207
6	O	-0.561
7	O	-0.531
8	H	0.393
9	H	0.381
10	H	0.205
11	H	0.195
12	H	0.172
13	H	0.209

	x	y	z	Total
	3.181	1.246	1.310	3.659
CHELPG
AIM
ESP

	x	y	z
x	7.167	-0.131	0.121
y	-0.131	6.721	0.002
z	0.121	0.002	5.882

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H8O2 (1,3-Propanediol)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)