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	hartrees
Energy at 0K	-268.077619
Energy at 298.15K	-268.087832
Nuclear repulsion energy	194.202737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3505	3372	2.10
2	A	3304	3179	176.21
3	A	3118	3000	26.80
4	A	3081	2964	62.88
5	A	3064	2948	36.59
6	A	3048	2932	38.15
7	A	3010	2896	45.57
8	A	2933	2822	92.39
9	A	1590	1530	9.95
10	A	1574	1515	1.82
11	A	1544	1485	109.28
12	A	1521	1463	6.85
13	A	1453	1398	6.09
14	A	1423	1369	5.02
15	A	1409	1356	1.81
16	A	1327	1277	21.10
17	A	1299	1250	2.98
18	A	1230	1183	31.12
19	A	1216	1170	22.15
20	A	1137	1094	19.25
21	A	1058	1018	74.29
22	A	1046	1007	8.18
23	A	962	925	3.08
24	A	923	888	4.48
25	A	900	866	31.24
26	A	814	783	5.52
27	A	733	705	155.07
28	A	512	493	3.73
29	A	381	367	2.11
30	A	348	335	9.05
31	A	291	280	95.99
32	A	278	268	15.09
33	A	111	107	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	1.081	-0.354
C2	1.269	0.501	0.193
C3	-1.270	0.406	0.292
H4	-0.081	0.909	-1.434
H5	-0.050	2.161	-0.166
O6	1.248	-0.945	-0.108
O7	-1.404	-0.977	-0.119
H8	1.992	-1.391	0.375
H9	-0.461	-1.326	-0.114
H10	2.136	0.980	-0.281
H11	1.320	0.672	1.278
H12	-1.189	0.520	1.390
H13	-2.181	0.925	-0.022

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5326	1.5445	1.0947	1.0968	2.4133	2.4798	3.2815	2.4547	2.1798	2.1628	2.1622	2.1722
C2	1.5326		2.5430	2.1536	2.1510	1.4774	3.0705	2.0332	2.5348	1.0980	1.0997	2.7344	3.4831
C3	1.5445	2.5430		2.1557	2.1863	2.8856	1.4494	3.7253	1.9544	3.5016	2.7837	1.1064	1.0949
H4	1.0947	2.1536	2.1557		1.7819	2.6392	2.6526	3.5865	2.6233	2.5005	3.0617	3.0585	2.5304
H5	1.0968	2.1510	2.1863	1.7819		3.3674	3.4183	4.1328	3.5116	2.4877	2.4858	2.5326	2.4679
O6	2.4133	1.4774	2.8856	2.6392	3.3674		2.6520	0.9928	1.7507	2.1275	2.1314	3.2139	3.9071
O7	2.4798	3.0705	1.4494	2.6526	3.4183	2.6520		3.4568	1.0053	4.0483	3.4772	2.1367	2.0573
H8	3.2815	2.0332	3.7253	3.5865	4.1328	0.9928	3.4568		2.5025	2.4639	2.3502	3.8472	4.7895
H9	2.4547	2.5348	1.9544	2.6233	3.5116	1.7507	1.0053	2.5025		3.4771	3.0170	2.4900	2.8346
H10	2.1798	1.0980	3.5016	2.5005	2.4877	2.1275	4.0483	2.4639	3.4771		1.7865	3.7498	4.3255
H11	2.1628	1.0997	2.7837	3.0617	2.4858	2.1314	3.4772	2.3502	3.0170	1.7865		2.5158	3.7431
H12	2.1622	2.7344	1.1064	3.0585	2.5326	3.2139	2.1367	3.8472	2.4900	3.7498	2.5158		1.7729
H13	2.1722	3.4831	1.0949	2.5304	2.4679	3.9071	2.0573	4.7895	2.8346	4.3255	3.7431	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	106.578	C1	C2	H10	110.831
C1	C2	H11	109.390	C1	C3	O7	111.808
C1	C3	H12	108.164	C1	C3	H13	109.597
C2	C1	C3	111.468	C2	C1	H4	108.964
C2	C1	H5	108.642	C2	O6	H8	109.212
C3	C1	H4	108.328	C3	C1	H5	110.589
C3	O7	H9	104.066	H4	C1	H5	108.800
O6	C2	H10	110.533	O6	C2	H11	110.744
O7	C3	H12	112.757	O7	C3	H13	107.098
H10	C2	H11	108.755	H12	C3	H13	107.293

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

using model chemistry: B3LYP/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	-0.439
2	C	-0.145
3	C	-0.109
4	H	0.220
5	H	0.187
6	O	-0.546
7	O	-0.586
8	H	0.354
9	H	0.350
10	H	0.191
11	H	0.183
12	H	0.147
13	H	0.192

	x	y	z	Total
	3.598	1.516	1.342	4.129
CHELPG
AIM
ESP

	x	y	z
x	6.096	-0.313	0.201
y	-0.313	5.817	0.048
z	0.201	0.048	4.745

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G*

States and conformations

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