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	hartrees
Energy at 0K	-344.005648
Energy at 298.15K	-344.016003
HF Energy	-342.893718
Nuclear repulsion energy	266.917233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3875	3670	34.62
2	A	3867	3662	24.80
3	A	3801	3600	39.69
4	A	3150	2984	27.02
5	A	3141	2975	51.80
6	A	3120	2955	18.53
7	A	3076	2913	37.72
8	A	3067	2905	47.91
9	A	1564	1481	7.48
10	A	1551	1469	8.70
11	A	1498	1418	0.57
12	A	1487	1408	20.45
13	A	1456	1379	46.42
14	A	1405	1331	6.70
15	A	1363	1291	54.64
16	A	1316	1246	12.91
17	A	1272	1205	22.49
18	A	1256	1189	3.80
19	A	1220	1155	37.11
20	A	1169	1107	23.82
21	A	1142	1081	110.81
22	A	1107	1049	77.26
23	A	1092	1035	57.90
24	A	1024	970	16.95
25	A	973	922	8.76
26	A	856	811	17.07
27	A	663	628	32.94
28	A	499	472	20.68
29	A	493	467	140.09
30	A	417	395	1.62
31	A	297	281	1.55
32	A	258	244	0.83
33	A	248	235	176.31
34	A	229	217	70.91
35	A	179	170	53.95
36	A	100	95	1.76

Atom	x (Å)	y (Å)	z (Å)
H1	-1.611	-0.532	1.395
H2	-0.158	-1.510	1.009
C3	-0.819	-0.713	0.659
H4	0.329	0.918	1.431
C5	-0.038	0.570	0.462
H6	1.655	1.334	-0.585
H7	0.796	0.024	-1.437
C8	1.153	0.368	-0.459
H9	2.762	-0.732	-0.417
O10	2.003	-0.593	0.154
H11	-2.017	-1.734	-0.509
O12	-1.383	-1.022	-0.617
H13	-1.419	1.148	-0.727
O14	-0.885	1.582	-0.052

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7938	1.0963	2.4220	2.1353	4.2508	3.7578	3.4480	4.7379	3.8221	2.2881	2.0836	2.7131	2.6625
H2	1.7938		1.0934	2.5127	2.1541	3.7308	3.0404	2.7205	3.3416	2.4990	2.4101	2.0937	3.4160	3.3490
C3	1.0963	1.0934		2.1385	1.5143	3.4434	2.7462	2.5113	3.7393	2.8697	1.9603	1.4293	2.3963	2.4031
H4	2.4220	2.5127	2.1385		1.0937	2.4491	3.0407	2.1350	3.4729	2.5926	4.0376	3.3005	2.7864	2.0278
C5	2.1353	2.1541	1.5143	1.0937		2.1320	2.1441	1.5191	3.2102	2.3690	3.1886	2.3472	1.9117	1.4163
H6	4.2508	3.7308	3.4434	2.4491	2.1320		1.7838	1.0963	2.3501	2.0930	4.7858	3.8453	3.0827	2.6069
H7	3.7578	3.0404	2.7462	3.0407	2.1441	1.7838		1.0963	2.3407	2.0900	3.4441	2.5524	2.5833	2.6780
C8	3.4480	2.7205	2.5113	2.1350	1.5191	1.0963	1.0963		1.9492	1.4215	3.8039	2.8969	2.7013	2.4073
H9	4.7379	3.3416	3.7393	3.4729	3.2102	2.3501	2.3407	1.9492		0.9594	4.8840	4.1608	4.5948	4.3345
O10	3.8221	2.4990	2.8697	2.5926	2.3690	2.0930	2.0900	1.4215	0.9594		4.2312	3.4999	3.9393	3.6213
H11	2.2881	2.4101	1.9603	4.0376	3.1886	4.7858	3.4441	3.8039	4.8840	4.2312		0.9591	2.9519	3.5341
O12	2.0836	2.0937	1.4293	3.3005	2.3472	3.8453	2.5524	2.8969	4.1608	3.4999	0.9591		2.1735	2.7113
H13	2.7131	3.4160	2.3963	2.7864	1.9117	3.0827	2.5833	2.7013	4.5948	3.9393	2.9519	2.1735		0.9641
O14	2.6625	3.3490	2.4031	2.0278	1.4163	2.6069	2.6780	2.4073	4.3345	3.6213	3.5341	2.7113	0.9641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.006	H1	C3	C5	108.696
H1	C3	O12	110.474	H2	C3	C5	110.343
H2	C3	O12	111.490	C3	C5	H4	109.102
C3	C5	C8	111.765	C3	C5	O14	110.119
C3	O12	H11	108.715	H4	C5	C8	108.503
H4	C5	O14	107.082	C5	C3	O12	105.720
C5	C8	H6	108.118	C5	C8	H7	109.064
C5	C8	O10	107.300	C5	O14	H13	105.270
H6	C8	H7	108.883	H6	C8	O10	111.811
H7	C8	O10	111.564	C8	C5	O14	110.137
C8	O10	H9	108.340

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C3H8O3 (1,2,3-Propanetriol)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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