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	hartrees
Energy at 0K	-344.794852
Energy at 298.15K	-344.805072
Nuclear repulsion energy	266.550734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3925	3755	50.27
2	A	3918	3748	38.77
3	A	3831	3665	55.74
4	A	3093	2959	38.41
5	A	3092	2958	45.81
6	A	3065	2932	31.31
7	A	3034	2903	36.15
8	A	3022	2891	50.18
9	A	1525	1459	7.18
10	A	1511	1446	10.34
11	A	1465	1402	1.20
12	A	1459	1396	36.41
13	A	1429	1367	30.57
14	A	1376	1316	4.79
15	A	1339	1281	44.00
16	A	1292	1236	17.27
17	A	1257	1203	13.20
18	A	1231	1177	0.68
19	A	1200	1148	35.78
20	A	1153	1103	38.30
21	A	1120	1072	89.02
22	A	1101	1053	89.41
23	A	1076	1030	71.85
24	A	1014	970	17.85
25	A	952	911	9.15
26	A	841	804	13.85
27	A	659	630	29.91
28	A	488	467	19.14
29	A	483	462	113.47
30	A	405	388	3.47
31	A	278	266	3.53
32	A	255	244	18.11
33	A	226	216	123.48
34	A	215	206	76.71
35	A	165	158	29.08
36	A	101	97	2.32

Atom	x (Å)	y (Å)	z (Å)
H1	-1.583	-0.546	1.428
H2	-0.181	-1.543	0.927
C3	-0.838	-0.715	0.642
H4	0.367	0.860	1.433
C5	-0.018	0.548	0.459
H6	1.653	1.299	-0.631
H7	0.801	-0.045	-1.432
C8	1.168	0.329	-0.469
H9	2.747	-0.802	-0.456
O10	2.039	-0.599	0.154
H11	-2.129	-1.645	-0.492
O12	-1.474	-0.958	-0.609
H13	-1.398	1.180	-0.692
O14	-0.832	1.591	-0.030

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7912	1.0960	2.4048	2.1414	4.2563	3.7571	3.4546	4.7289	3.8396	2.2788	2.0808	2.7406	2.6943
H2	1.7912		1.0945	2.5162	2.1487	3.7236	2.9621	2.6967	3.3221	2.5330	2.4122	2.0912	3.3936	3.3407
C3	1.0960	1.0945		2.1358	1.5170	3.4470	2.7272	2.5199	3.7504	2.9203	1.9538	1.4240	2.3844	2.4021
H4	2.4048	2.5162	2.1358		1.0934	2.4713	3.0366	2.1312	3.4634	2.5611	4.0271	3.2966	2.7812	2.0284
C5	2.1414	2.1487	1.5170	1.0934		2.1318	2.1448	1.5222	3.2101	2.3748	3.1892	2.3512	1.9046	1.4105
H6	4.2563	3.7236	3.4470	2.4713	2.1318		1.7816	1.0962	2.3744	2.0896	4.7947	3.8564	3.0535	2.5735
H7	3.7571	2.9621	2.7272	3.0366	2.1448	1.7816		1.0973	2.3044	2.0870	3.4681	2.5860	2.6237	2.7040
C8	3.4546	2.6967	2.5199	2.1312	1.5222	1.0962	1.0973		1.9413	1.4162	3.8433	2.9428	2.7130	2.4060
H9	4.7289	3.3221	3.7504	3.4634	3.2101	2.3744	2.3044	1.9413		0.9567	4.9482	4.2266	4.5999	4.3261
O10	3.8396	2.5330	2.9203	2.5611	2.3748	2.0896	2.0870	1.4162	0.9567		4.3453	3.6127	3.9611	3.6156
H11	2.2788	2.4122	1.9538	4.0271	3.1892	4.7947	3.4681	3.8433	4.9482	4.3453		0.9564	2.9257	3.5171
O12	2.0808	2.0912	1.4240	3.2966	2.3512	3.8564	2.5860	2.9428	4.2266	3.6127	0.9564		2.1413	2.6916
H13	2.7406	3.3936	2.3844	2.7812	1.9046	3.0535	2.6237	2.7130	4.5999	3.9611	2.9257	2.1413		0.9626
O14	2.6943	3.3407	2.4021	2.0284	1.4105	2.5735	2.7040	2.4060	4.3261	3.6156	3.5171	2.6916	0.9626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.713	H1	C3	C5	109.009
H1	C3	O12	110.649	H2	C3	C5	109.667
H2	C3	O12	111.599	C3	C5	H4	108.718
C3	C5	C8	112.021	C3	C5	O14	110.220
C3	O12	H11	108.742	H4	C5	C8	108.013
H4	C5	O14	107.534	C5	C3	O12	106.113
C5	C8	H6	107.905	C5	C8	H7	108.849
C5	C8	O10	107.786	C5	O14	H13	105.180
H6	C8	H7	108.633	H6	C8	O10	111.919
H7	C8	O10	111.638	C8	C5	O14	110.193
C8	O10	H9	108.229

All results from a given calculation for C₃H₈O₃ (1,2,3-Propanetriol)

using model chemistry: mPW1PW91/6-311G**

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	H	0.118
2	H	0.132
3	C	-0.047
4	H	0.137
5	C	-0.048
6	H	0.118
7	H	0.110
8	C	-0.016
9	H	0.248
10	O	-0.417
11	H	0.258
12	O	-0.434
13	H	0.244
14	O	-0.403

	x	y	z	Total
	-0.264	-2.127	-0.694	2.253
CHELPG
AIM
ESP

	x	y	z
x	7.235	0.151	-0.086
y	0.151	6.535	-0.170
z	-0.086	-0.170	6.350

<r²>	172.516
(<r²>)^1/2	13.135

All results from a given calculation for C3H8O3 (1,2,3-Propanetriol)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₃H₈O₃ (1,2,3-Propanetriol)