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	hartrees
Energy at 0K	-269.538788
Energy at 298.15K	-269.548759
Nuclear repulsion energy	192.820282

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3710	3566	9.91
2	A	3584	3446	105.80
3	A	3125	3004	62.86
4	A	3119	2998	58.80
5	A	3082	2963	65.13
6	A	3054	2936	28.16
7	A	3023	2906	64.12
8	A	3000	2884	84.51
9	A	1534	1474	4.04
10	A	1523	1464	4.04
11	A	1485	1427	14.50
12	A	1456	1400	78.49
13	A	1443	1387	2.24
14	A	1400	1346	3.39
15	A	1386	1332	13.10
16	A	1299	1249	15.31
17	A	1265	1216	1.77
18	A	1212	1165	10.24
19	A	1191	1145	64.96
20	A	1141	1097	11.04
21	A	1085	1043	10.97
22	A	1056	1015	126.95
23	A	942	905	5.03
24	A	920	884	4.77
25	A	897	863	26.76
26	A	820	788	11.11
27	A	607	584	201.19
28	A	505	485	4.13
29	A	379	364	5.73
30	A	330	317	25.05
31	A	274	263	133.53
32	A	205	197	9.43
33	A	109	105	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	1.069	-0.350
C2	1.297	0.494	0.170
C3	-1.261	0.424	0.311
H4	-0.088	0.923	-1.436
H5	-0.024	2.153	-0.158
O6	1.266	-0.964	-0.061
O7	-1.475	-0.945	-0.139
H8	2.094	-1.395	0.230
H9	-0.597	-1.394	-0.153
H10	2.150	0.939	-0.364
H11	1.405	0.693	1.248
H12	-1.157	0.459	1.411
H13	-2.169	0.972	0.037

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5329	1.5428	1.0978	1.1005	2.4258	2.4908	3.3023	2.5363	2.1793	2.1774	2.1798	2.1799
C2	1.5329		2.5629	2.1633	2.1456	1.4762	3.1389	2.0519	2.6939	1.1000	1.1018	2.7501	3.5009
C3	1.5428	2.5629		2.1634	2.1772	2.9070	1.4567	3.8177	1.9899	3.5150	2.8385	1.1049	1.0952
H4	1.0978	2.1633	2.1634		1.7747	2.6989	2.6647	3.5936	2.6975	2.4811	3.0798	3.0763	2.5504
H5	1.1005	2.1456	2.1772	1.7747		3.3744	3.4211	4.1508	3.5928	2.4983	2.4798	2.5713	2.4558
O6	2.4258	1.4762	2.9070	2.6989	3.3744		2.7429	0.9783	1.9149	2.1195	2.1159	3.1723	3.9441
O7	2.4908	3.1389	1.4567	2.6647	3.4211	2.7429		3.6169	0.9863	4.0918	3.5919	2.1154	2.0464
H8	3.3023	2.0519	3.8177	3.5936	4.1508	0.9783	3.6169		2.7187	2.4096	2.4236	3.9251	4.8802
H9	2.5363	2.6939	1.9899	2.6975	3.5928	1.9149	0.9863	2.7187		3.6103	3.2134	2.4885	2.8467
H10	2.1793	1.1000	3.5150	2.4811	2.4983	2.1195	4.0918	2.4096	3.6103		1.7928	3.7834	4.3371
H11	2.1774	1.1018	2.8385	3.0798	2.4798	2.1159	3.5919	2.4236	3.2134	1.7928		2.5776	3.7832
H12	2.1798	2.7501	1.1049	3.0763	2.5713	3.1723	2.1154	3.9251	2.4885	3.7834	2.5776		1.7811
H13	2.1799	3.5009	1.0952	2.5504	2.4558	3.9441	2.0464	4.8802	2.8467	4.3371	3.7832	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.432	C1	C2	H10	110.653
C1	C2	H11	110.395	C1	C3	O7	112.249
C1	C3	H12	109.720	C1	C3	H13	110.296
C2	C1	C3	112.872	C2	C1	H4	109.527
C2	C1	H5	108.004	C2	O6	H8	111.834
C3	C1	H4	108.858	C3	C1	H5	109.777
C3	O7	H9	107.519	H4	C1	H5	107.671
O6	C2	H10	109.856	O6	C2	H11	109.470
O7	C3	H12	110.585	O7	C3	H13	105.752
H10	C2	H11	109.017	H12	C3	H13	108.098

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

using model chemistry: B3LYP/SDD

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	-0.352
2	C	-0.238
3	C	-0.229
4	H	0.218
5	H	0.169
6	O	-0.535
7	O	-0.495
8	H	0.365
9	H	0.378
10	H	0.191
11	H	0.181
12	H	0.152
13	H	0.194

	x	y	z	Total
	3.947	2.021	1.193	4.592
CHELPG
AIM
ESP

	x	y	z
x	6.271	-0.267	0.137
y	-0.267	6.009	0.093
z	0.137	0.093	4.787

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/SDD

States and conformations

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