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	hartrees
Energy at 0K	-269.316796
Energy at 298.15K	-269.326713
Nuclear repulsion energy	194.078404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3704	22.95
2	A	3608	3575	141.73
3	A	3013	2985	33.23
4	A	2996	2969	53.11
5	A	2966	2939	36.05
6	A	2942	2915	41.68
7	A	2906	2879	63.74
8	A	2853	2827	88.52
9	A	1470	1456	3.07
10	A	1458	1445	6.36
11	A	1435	1422	74.38
12	A	1405	1392	6.48
13	A	1397	1384	1.95
14	A	1346	1334	2.31
15	A	1327	1315	0.62
16	A	1267	1256	28.29
17	A	1245	1233	1.75
18	A	1190	1179	12.32
19	A	1164	1154	38.33
20	A	1096	1086	26.31
21	A	1064	1054	64.65
22	A	1047	1038	70.46
23	A	934	925	1.31
24	A	886	878	6.16
25	A	883	875	13.25
26	A	802	795	9.35
27	A	568	563	131.06
28	A	489	484	2.10
29	A	378	375	3.86
30	A	328	325	10.34
31	A	270	267	73.16
32	A	209	207	1.89
33	A	108	107	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.035	1.045	-0.347
C2	1.277	0.481	0.187
C3	-1.274	0.401	0.289
H4	-0.077	0.899	-1.440
H5	-0.039	2.134	-0.158
O6	1.316	-0.932	-0.109
O7	-1.474	-0.945	-0.125
H8	2.062	-1.318	0.375
H9	-0.591	-1.360	-0.068
H10	2.137	0.996	-0.282
H11	1.331	0.649	1.281
H12	-1.192	0.482	1.397
H13	-2.177	0.959	-0.007

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5237	1.5342	1.1033	1.1045	2.4058	2.4661	3.2406	2.4842	2.1733	2.1618	2.1673	2.1711
C2	1.5237		2.5533	2.1570	2.1401	1.4442	3.1138	1.9722	2.6346	1.1069	1.1086	2.7492	3.4919
C3	1.5342	2.5533		2.1599	2.1731	2.9393	1.4225	3.7537	1.9221	3.5089	2.7984	1.1140	1.1022
H4	1.1033	2.1570	2.1599		1.7799	2.6574	2.6606	3.5755	2.6920	2.5008	3.0741	3.0758	2.5423
H5	1.1045	2.1401	2.1731	1.7799		3.3517	3.3963	4.0758	3.5375	2.4592	2.4809	2.5440	2.4439
O6	2.4058	1.4442	2.9393	2.6574	3.3517		2.7896	0.9699	1.9544	2.1023	2.1050	3.2490	3.9728
O7	2.4661	3.1138	1.4225	2.6606	3.3963	2.7896		3.5906	0.9772	4.1025	3.5191	2.1049	2.0327
H8	3.2406	1.9722	3.7537	3.5755	4.0758	0.9699	3.5906		2.6901	2.4061	2.2852	3.8568	4.8271
H9	2.4842	2.6346	1.9221	2.6920	3.5375	1.9544	0.9772	2.6901		3.6105	3.0899	2.4288	2.8098
H10	2.1733	1.1069	3.5089	2.5008	2.4592	2.1023	4.1025	2.4061	3.6105		1.7928	3.7639	4.3233
H11	2.1618	1.1086	2.7984	3.0741	2.4809	2.1050	3.5191	2.2852	3.0899	1.7928		2.5315	3.7504
H12	2.1673	2.7492	1.1140	3.0758	2.5440	3.2490	2.1049	3.8568	2.4288	3.7639	2.5315		1.7801
H13	2.1711	3.4919	1.1022	2.5423	2.4439	3.9728	2.0327	4.8271	2.8098	4.3233	3.7504	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.282	C1	C2	H10	110.408
C1	C2	H11	109.415	C1	C3	O7	112.990
C1	C3	H12	108.819	C1	C3	H13	109.795
C2	C1	C3	113.234	C2	C1	H4	109.346
C2	C1	H5	107.975	C2	O6	H8	107.940
C3	C1	H4	108.856	C3	C1	H5	109.816
C3	O7	H9	104.925	H4	C1	H5	107.453
O6	C2	H10	110.289	O6	C2	H11	110.403
O7	C3	H12	111.590	O7	C3	H13	106.560
H10	C2	H11	108.042	H12	C3	H13	106.887

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	-0.316
2	C	-0.058
3	C	-0.032
4	H	0.139
5	H	0.120
6	O	-0.393
7	O	-0.370
8	H	0.248
9	H	0.227
10	H	0.119
11	H	0.112
12	H	0.088
13	H	0.116

	x	y	z	Total
	2.949	1.284	1.272	3.459
CHELPG
AIM
ESP

	x	y	z
x	7.317	-0.127	0.118
y	-0.127	6.841	-0.009
z	0.118	-0.009	6.000

<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)