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	hartrees
Energy at 0K	-269.225911
Energy at 298.15K	-269.235875
HF Energy	-269.225911
Nuclear repulsion energy	194.043768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3651	3590	13.07
2	A	3522	3464	137.01
3	A	3033	2983	31.02
4	A	3009	2960	57.05
5	A	2983	2933	29.53
6	A	2954	2906	52.78
7	A	2919	2871	63.69
8	A	2858	2811	90.51
9	A	1502	1477	3.05
10	A	1489	1464	2.09
11	A	1459	1435	96.39
12	A	1438	1414	9.91
13	A	1418	1395	3.79
14	A	1366	1344	3.62
15	A	1343	1321	0.10
16	A	1283	1262	31.99
17	A	1255	1235	1.83
18	A	1200	1180	17.56
19	A	1178	1158	34.58
20	A	1107	1089	27.71
21	A	1081	1063	80.34
22	A	1060	1042	52.30
23	A	947	931	1.00
24	A	893	878	0.43
25	A	890	875	15.77
26	A	811	798	7.41
27	A	585	576	154.74
28	A	494	486	2.41
29	A	382	376	3.15
30	A	332	327	14.34
31	A	281	277	60.92
32	A	223	220	2.14
33	A	115	113	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-0.017	1.043	-0.356
C2	1.285	0.468	0.186
C3	-1.253	0.414	0.303
H4	-0.065	0.831	-1.440
H5	-0.013	2.143	-0.229
O6	1.281	-0.942	-0.096
O7	-1.490	-0.918	-0.138
H8	2.083	-1.338	0.297
H9	-0.630	-1.375	-0.030
H10	2.160	0.977	-0.275
H11	1.332	0.649	1.283
H12	-1.128	0.455	1.410
H13	-2.161	0.993	0.058

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5236	1.5347	1.1049	1.1076	2.3860	2.4621	3.2407	2.5148	2.1800	2.1595	2.1680	2.1842
C2	1.5236		2.5412	2.1441	2.1594	1.4377	3.1195	1.9769	2.6663	1.1124	1.1129	2.7062	3.4887
C3	1.5347	2.5412		2.1493	2.1935	2.9013	1.4228	3.7671	1.9226	3.5069	2.7745	1.1156	1.1050
H4	1.1049	2.1441	2.1493		1.7858	2.6002	2.6047	3.5113	2.6774	2.5155	3.0656	3.0650	2.5815
H5	1.1076	2.1594	2.1935	1.7858		3.3480	3.4005	4.0966	3.5769	2.4661	2.5156	2.6045	2.4541
O6	2.3860	1.4377	2.9013	2.6002	3.3480		2.7723	0.9761	1.9607	2.1184	2.1059	3.1662	3.9521
O7	2.4621	3.1195	1.4228	2.6047	3.4005	2.7723		3.6239	0.9802	4.1156	3.5275	2.1011	2.0347
H8	3.2407	1.9769	3.7671	3.5113	4.0966	0.9761	3.6239		2.7324	2.3858	2.3415	3.8420	4.8476
H9	2.5148	2.6663	1.9226	2.6774	3.5769	1.9607	0.9802	2.7324		3.6572	3.1096	2.3814	2.8210
H10	2.1800	1.1124	3.5069	2.5155	2.4661	2.1184	4.1156	2.3858	3.6572		1.7949	3.7318	4.3343
H11	2.1595	1.1129	2.7745	3.0656	2.5156	2.1059	3.5275	2.3415	3.1096	1.7949		2.4711	3.7180
H12	2.1680	2.7062	1.1156	3.0650	2.6045	3.1662	2.1011	3.8420	2.3814	3.7318	2.4711		1.7850
H13	2.1842	3.4887	1.1050	2.5815	2.4541	3.9521	2.0347	4.8476	2.8210	4.3343	3.7180	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.329	C1	C2	H10	110.617
C1	C2	H11	108.992	C1	C3	O7	112.658
C1	C3	H12	108.738	C1	C3	H13	110.614
C2	C1	C3	112.384	C2	C1	H4	108.263
C2	C1	H5	109.287	C2	O6	H8	108.451
C3	C1	H4	107.919	C3	C1	H5	111.196
C3	O7	H9	104.778	H4	C1	H5	107.628
O6	C2	H10	111.707	O6	C2	H11	110.661
O7	C3	H12	111.151	O7	C3	H13	106.533
H10	C2	H11	107.526	H12	C3	H13	106.993

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.330
2	C	-0.089
3	C	-0.063
4	H	0.174
5	H	0.150
6	O	-0.588
7	O	-0.602
8	H	0.398
9	H	0.402
10	H	0.146
11	H	0.139
12	H	0.114
13	H	0.151

	x	y	z	Total
	2.997	1.206	1.291	3.479
CHELPG
AIM
ESP

	x	y	z
x	6.763	-0.178	0.163
y	-0.178	6.334	0.025
z	0.163	0.025	5.430

<r²>	128.990
(<r²>)^1/2	11.357

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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