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	hartrees
Energy at 0K	-344.646460
Energy at 298.15K	-344.656419
HF Energy	-344.646460
Nuclear repulsion energy	262.098752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3589	13.31
2	A	3601	3571	5.08
3	A	3521	3493	30.30
4	A	2992	2967	58.28
5	A	2988	2964	44.59
6	A	2955	2931	45.15
7	A	2939	2915	39.79
8	A	2923	2900	55.63
9	A	1507	1495	6.10
10	A	1492	1480	10.39
11	A	1426	1414	1.63
12	A	1420	1409	60.50
13	A	1397	1385	17.72
14	A	1346	1335	8.53
15	A	1301	1290	43.13
16	A	1246	1236	19.54
17	A	1221	1211	15.37
18	A	1193	1184	1.87
19	A	1174	1164	28.37
20	A	1099	1091	10.08
21	A	1052	1044	41.98
22	A	1019	1010	65.26
23	A	1011	1003	121.09
24	A	951	943	24.16
25	A	910	903	9.37
26	A	794	787	13.53
27	A	631	626	26.83
28	A	487	483	112.50
29	A	465	461	7.44
30	A	391	388	4.76
31	A	270	268	4.34
32	A	247	245	25.49
33	A	221	219	97.82
34	A	207	206	76.17
35	A	158	157	22.57
36	A	95	94	2.30

Atom	x (Å)	y (Å)	z (Å)
H1	-1.631	-0.518	1.432
H2	-0.219	-1.542	0.989
C3	-0.869	-0.713	0.652
H4	0.347	0.878	1.447
C5	-0.028	0.563	0.459
H6	1.697	1.318	-0.594
H7	0.838	0.003	-1.454
C8	1.195	0.339	-0.461
H9	2.810	-0.799	-0.437
O10	2.055	-0.630	0.155
H11	-2.083	-1.756	-0.520
O12	-1.486	-0.993	-0.618
H13	-1.399	1.232	-0.736
O14	-0.838	1.629	-0.040

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7996	1.1082	2.4212	2.1644	4.3069	3.8336	3.5077	4.8270	3.9030	2.3551	2.1093	2.7961	2.7212
H2	1.7996		1.1056	2.5280	2.1795	3.7895	3.0785	2.7648	3.4305	2.5892	2.4078	2.1190	3.4739	3.3912
C3	1.1082	1.1056		2.1549	1.5403	3.5014	2.8037	2.5699	3.8378	2.9670	1.9838	1.4396	2.4484	2.4427
H4	2.4212	2.5280	2.1549		1.1033	2.4864	3.0704	2.1567	3.5262	2.6199	4.0883	3.3357	2.8179	2.0443
C5	2.1644	2.1795	1.5403	1.1033		2.1573	2.1732	1.5465	3.2732	2.4197	3.2492	2.3886	1.9379	1.4289
H6	4.3069	3.7895	3.5014	2.4864	2.1573		1.7912	1.1079	2.3967	2.1171	4.8727	3.9335	3.1002	2.6134
H7	3.8336	3.0785	2.8037	3.0704	2.1732	1.7912		1.1080	2.3599	2.1151	3.5352	2.6628	2.6510	2.7299
C8	3.5077	2.7648	2.5699	2.1567	1.5465	1.1079	1.1080		1.9762	1.4348	3.8909	2.9978	2.7569	2.4441
H9	4.8270	3.4305	3.8378	3.5262	3.2732	2.3967	2.3599	1.9762		0.9745	4.9871	4.3046	4.6831	4.4003
O10	3.9030	2.5892	2.9670	2.6199	2.4197	2.1171	2.1151	1.4348	0.9745		4.3419	3.6430	4.0240	3.6758
H11	2.3551	2.4078	1.9838	4.0883	3.2492	4.8727	3.5352	3.8909	4.9871	4.3419		0.9738	3.0730	3.6383
O12	2.1093	2.1190	1.4396	3.3357	2.3886	3.9335	2.6628	2.9978	4.3046	3.6430	0.9738		2.2300	2.7620
H13	2.7961	3.4739	2.4484	2.8179	1.9379	3.1002	2.6510	2.7569	4.6831	4.0240	3.0730	2.2300		0.9781
O14	2.7212	3.3912	2.4427	2.0443	1.4289	2.6134	2.7299	2.4441	4.4003	3.6758	3.6383	2.7620	0.9781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.761	H1	C3	C5	108.514
H1	C3	O12	111.097	H2	C3	C5	109.827
H2	C3	O12	112.054	C3	C5	H4	108.060
C3	C5	C8	112.725	C3	C5	O14	110.657
C3	O12	H11	109.042	H4	C5	C8	107.789
H4	C5	O14	106.971	C5	C3	O12	106.513
C5	C8	H6	107.572	C5	C8	H7	108.787
C5	C8	O10	108.457	C5	O14	H13	105.710
H6	C8	H7	107.862	H6	C8	O10	112.100
H7	C8	O10	111.927	C8	C5	O14	110.400
C8	O10	H9	108.710

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

using model chemistry: BLYP/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	0.116
2	H	0.138
3	C	-0.056
4	H	0.125
5	C	0.135
6	H	0.117
7	H	0.117
8	C	-0.043
9	H	0.375
10	O	-0.586
11	H	0.382
12	O	-0.597
13	H	0.380
14	O	-0.603

	x	y	z	Total
	-0.424	-2.018	-0.672	2.169
CHELPG
AIM
ESP

	x	y	z
x	7.349	0.099	0.008
y	0.099	6.487	-0.160
z	0.008	-0.160	6.170

<r²>	177.810
(<r²>)^1/2	13.335

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

using model chemistry: BLYP/6-31G*

States and conformations

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