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	hartrees
Energy at 0K	-344.411006
Energy at 298.15K	-344.421261
HF Energy	-344.106720
Nuclear repulsion energy	265.456958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3799	3606	32.92
2	A	3789	3597	21.58
3	A	3722	3533	44.48
4	A	3126	2967	35.31
5	A	3121	2962	56.06
6	A	3096	2939	30.56
7	A	3065	2909	36.33
8	A	3054	2899	47.97
9	A	1570	1490	6.46
10	A	1557	1478	8.98
11	A	1491	1415	0.70
12	A	1482	1406	27.58
13	A	1457	1383	47.35
14	A	1404	1333	9.82
15	A	1355	1286	51.44
16	A	1303	1236	17.49
17	A	1268	1204	17.44
18	A	1244	1181	0.68
19	A	1215	1153	39.05
20	A	1161	1102	17.22
21	A	1123	1066	86.65
22	A	1089	1034	95.51
23	A	1080	1025	66.90
24	A	1014	963	18.43
25	A	965	916	9.04
26	A	842	799	15.03
27	A	659	626	29.80
28	A	491	466	9.00
29	A	488	463	130.59
30	A	411	391	5.37
31	A	288	273	3.05
32	A	260	247	32.90
33	A	239	227	114.90
34	A	229	217	81.86
35	A	173	165	32.23
36	A	100	95	2.61

Atom	x (Å)	y (Å)	z (Å)
H1	-1.720	-0.478	1.299
H2	-0.213	-1.416	1.151
C3	-0.860	-0.691	0.643
H4	0.276	0.945	1.416
C5	-0.073	0.601	0.432
H6	1.666	1.330	-0.580
H7	0.791	0.028	-1.428
C8	1.140	0.376	-0.451
H9	2.725	-0.760	-0.346
O10	1.954	-0.594	0.216
H11	-1.770	-1.996	-0.490
O12	-1.290	-1.166	-0.632
H13	-1.613	1.793	0.330
O14	-0.837	1.615	-0.221

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7811	1.1020	2.4541	2.1514	4.2740	3.7414	3.4594	4.7478	3.8318	2.3464	2.0950	2.4713	2.7332
H2	1.7811		1.0970	2.4261	2.1463	3.7517	3.1219	2.7583	3.3623	2.4994	2.3344	2.0984	3.5965	3.3852
C3	1.1020	1.0970		2.1364	1.5274	3.4590	2.7445	2.5166	3.7197	2.8480	1.9526	1.4275	2.6143	2.4622
H4	2.4541	2.4261	2.1364		1.0990	2.4627	3.0321	2.1336	3.4651	2.5736	4.0575	3.3325	2.3385	2.0896
C5	2.1514	2.1463	1.5274	1.0990		2.1404	2.1296	1.5166	3.2071	2.3629	3.2358	2.3954	1.9507	1.4275
H6	4.2740	3.7517	3.4590	2.4627	2.1404		1.7836	1.0978	2.3548	2.1027	4.7827	3.8698	3.4352	2.5445
H7	3.7414	3.1219	2.7445	3.0321	2.1296	1.7836		1.0948	2.3518	2.1077	3.3957	2.5278	3.4628	2.5739
C8	3.4594	2.7583	2.5166	2.1336	1.5166	1.0978	1.0948		1.9528	1.4311	3.7536	2.8837	3.1937	2.3440
H9	4.7478	3.3623	3.7197	3.4651	3.2071	2.3548	2.3518	1.9528		0.9684	4.6633	4.0457	5.0792	4.2825
O10	3.8318	2.4994	2.8480	2.5736	2.3629	2.1027	2.1077	1.4311	0.9684		4.0405	3.4017	4.2942	3.5859
H11	2.3464	2.3344	1.9526	4.0575	3.2358	4.7827	3.3957	3.7536	4.6633	4.0405		0.9686	3.8796	3.7386
O12	2.0950	2.0984	1.4275	3.3325	2.3954	3.8698	2.5278	2.8837	4.0457	3.4017	0.9686		3.1287	2.8475
H13	2.4713	3.5965	2.6143	2.3385	1.9507	3.4352	3.4628	3.1937	5.0792	4.2942	3.8796	3.1287		0.9693
O14	2.7332	3.3852	2.4622	2.0896	1.4275	2.5445	2.5739	2.3440	4.2825	3.5859	3.7386	2.8475	0.9693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.178	H1	C3	C5	108.727
H1	C3	O12	111.183	H2	C3	C5	108.628
H2	C3	O12	111.782	C3	C5	H4	107.749
C3	C5	C8	111.532	C3	C5	O14	112.826
C3	O12	H11	107.611	H4	C5	C8	108.257
H4	C5	O14	110.928	C5	C3	O12	108.270
C5	C8	H6	108.856	C5	C8	H7	108.185
C5	C8	O10	106.529	C5	O14	H13	107.406
H6	C8	H7	108.876	H6	C8	O10	111.823
H7	C8	O10	112.434	C8	C5	O14	105.489
C8	O10	H9	107.368

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

using model chemistry: B2PLYP/6-31G*

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	0.146
2	H	0.170
3	C	-0.055
4	H	0.162
5	C	0.133
6	H	0.147
7	H	0.146
8	C	-0.038
9	H	0.416
10	O	-0.683
11	H	0.422
12	O	-0.698
13	H	0.430
14	O	-0.700

	x	y	z
x	6.772	0.092	0.048
y	0.092	6.101	-0.111
z	0.048	-0.111	5.865

<r²>	173.237
(<r²>)^1/2	13.162

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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