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	hartrees
Energy at 0K	-344.688551
Energy at 298.15K	-344.698463
Nuclear repulsion energy	262.659465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3698	3678	21.34
2	A	3683	3663	11.88
3	A	3600	3580	35.85
4	A	2974	2958	54.12
5	A	2971	2955	41.26
6	A	2942	2926	36.34
7	A	2924	2908	34.86
8	A	2909	2893	51.97
9	A	1477	1469	6.07
10	A	1463	1455	11.96
11	A	1409	1401	8.90
12	A	1406	1398	52.82
13	A	1380	1372	14.16
14	A	1327	1319	6.36
15	A	1288	1281	38.14
16	A	1232	1226	18.85
17	A	1210	1203	11.09
18	A	1184	1177	4.81
19	A	1164	1158	20.63
20	A	1092	1086	12.12
21	A	1045	1040	39.27
22	A	1013	1007	31.94
23	A	1007	1002	149.23
24	A	945	940	22.07
25	A	901	896	9.48
26	A	791	787	12.20
27	A	628	624	22.58
28	A	467	465	84.63
29	A	462	459	12.13
30	A	386	384	4.10
31	A	271	269	4.31
32	A	244	242	8.68
33	A	209	208	100.89
34	A	200	199	54.19
35	A	152	152	23.70
36	A	93	93	2.56

Atom	x (Å)	y (Å)	z (Å)
H1	-1.590	-0.579	1.452
H2	-0.185	-1.575	0.916
C3	-0.847	-0.732	0.648
H4	0.373	0.860	1.450
C5	-0.015	0.549	0.465
H6	1.675	1.311	-0.651
H7	0.822	-0.049	-1.452
C8	1.188	0.332	-0.479
H9	2.774	-0.827	-0.480
O10	2.077	-0.604	0.159
H11	-2.223	-1.601	-0.475
O12	-1.507	-0.962	-0.622
H13	-1.434	1.182	-0.669
O14	-0.841	1.614	-0.023

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8034	1.1055	2.4339	2.1739	4.3188	3.8116	3.5035	4.7792	3.8884	2.2714	2.1103	2.7610	2.7470
H2	1.8034		1.1047	2.5548	2.1781	3.7743	2.9914	2.7329	3.3569	2.5757	2.4675	2.1179	3.4165	3.3886
C3	1.1055	1.1047		2.1606	1.5387	3.4959	2.7676	2.5581	3.7942	2.9675	1.9770	1.4487	2.3963	2.4405
H4	2.4339	2.5548	2.1606		1.1033	2.5124	3.0736	2.1594	3.5126	2.5914	4.0624	3.3386	2.8032	2.0522
C5	2.1739	2.1781	1.5387	1.1033		2.1638	2.1755	1.5446	3.2509	2.4086	3.2222	2.3854	1.9234	1.4333
H6	4.3188	3.7743	3.4959	2.5124	2.1638		1.7938	1.1067	2.4103	2.1180	4.8687	3.9103	3.1112	2.6103
H7	3.8116	2.9914	2.7676	3.0736	2.1755	1.7938		1.1070	2.3149	2.1154	3.5546	2.6356	2.6867	2.7519
C8	3.5035	2.7329	2.5581	2.1594	1.5446	1.1067	1.1070		1.9646	1.4398	3.9209	2.9930	2.7628	2.4429
H9	4.7792	3.3569	3.7942	3.5126	3.2509	2.4103	2.3149	1.9646		0.9716	5.0570	4.2855	4.6669	4.3860
O10	3.8884	2.5757	2.9675	2.5914	2.4086	2.1180	2.1154	1.4398	0.9716		4.4593	3.6851	4.0251	3.6698
H11	2.2714	2.4675	1.9770	4.0624	3.2222	4.8687	3.5546	3.9209	5.0570	4.4593		0.9709	2.8994	3.5289
O12	2.1103	2.1179	1.4487	3.3386	2.3854	3.9103	2.6356	2.9930	4.2855	3.6851	0.9709		2.1462	2.7277
H13	2.7610	3.4165	2.3963	2.8032	1.9234	3.1112	2.6867	2.7628	4.6669	4.0251	2.8994	2.1462		0.9775
O14	2.7470	3.3886	2.4405	2.0522	1.4333	2.6103	2.7519	2.4429	4.3860	3.6698	3.5289	2.7277	0.9775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.370	H1	C3	C5	109.511
H1	C3	O12	110.705	H2	C3	C5	109.888
H2	C3	O12	111.373	C3	C5	H4	108.611
C3	C5	C8	112.129	C3	C5	O14	110.351
C3	O12	H11	107.956	H4	C5	C8	108.121
H4	C5	O14	107.291	C5	C3	O12	105.935
C5	C8	H6	108.262	C5	C8	H7	109.143
C5	C8	O10	107.563	C5	O14	H13	104.244
H6	C8	H7	108.253	H6	C8	O10	111.888
H7	C8	O10	111.651	C8	C5	O14	110.179
C8	O10	H9	107.522

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.078
2	H	0.098
3	C	-0.107
4	H	0.071
5	C	0.144
6	H	0.078
7	H	0.082
8	C	-0.102
9	H	0.271
10	O	-0.376
11	H	0.277
12	O	-0.386
13	H	0.265
14	O	-0.393

	x	y	z	Total
	-0.420	-1.935	-0.634	2.079
CHELPG
AIM
ESP

	x	y	z
x	7.794	0.119	-0.028
y	0.119	6.903	-0.151
z	-0.028	-0.151	6.514

<r²>	177.231
(<r²>)^1/2	13.313

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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