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	hartrees
Energy at 0K	-344.454220
Energy at 298.15K	-344.464285
Nuclear repulsion energy	264.336240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3668	16.55
2	A	3688	3649	7.28
3	A	3581	3544	29.66
4	A	3000	2969	53.97
5	A	2994	2963	40.42
6	A	2962	2931	43.50
7	A	2940	2909	43.12
8	A	2923	2892	58.54
9	A	1482	1466	6.20
10	A	1466	1451	13.03
11	A	1421	1406	33.20
12	A	1416	1401	31.60
13	A	1385	1371	19.47
14	A	1333	1319	2.91
15	A	1299	1286	44.62
16	A	1249	1236	17.02
17	A	1216	1204	15.96
18	A	1193	1181	0.58
19	A	1169	1157	29.40
20	A	1102	1090	20.94
21	A	1065	1054	63.20
22	A	1035	1024	133.92
23	A	1030	1019	43.02
24	A	965	955	22.74
25	A	912	903	10.20
26	A	811	802	14.05
27	A	637	630	30.75
28	A	504	499	126.12
29	A	469	464	8.41
30	A	391	387	4.82
31	A	274	271	3.43
32	A	249	247	51.60
33	A	227	225	94.70
34	A	215	213	79.67
35	A	161	159	27.64
36	A	99	98	2.25

Atom	x (Å)	y (Å)	z (Å)
H1	-1.577	-0.572	1.448
H2	-0.168	-1.570	0.914
C3	-0.832	-0.730	0.646
H4	0.371	0.865	1.447
C5	-0.016	0.546	0.464
H6	1.660	1.322	-0.632
H7	0.807	-0.033	-1.448
C8	1.177	0.339	-0.473
H9	2.782	-0.786	-0.473
O10	2.062	-0.598	0.151
H11	-2.191	-1.612	-0.483
O12	-1.488	-0.957	-0.618
H13	-1.433	1.153	-0.676
O14	-0.852	1.593	-0.024

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8080	1.1058	2.4215	2.1577	4.2890	3.7898	3.4794	4.7683	3.8633	2.2775	2.1033	2.7403	2.7166
H2	1.8080		1.1044	2.5508	2.1693	3.7543	2.9819	2.7160	3.3521	2.5489	2.4589	2.1133	3.3981	3.3694
C3	1.1058	1.1044		2.1527	1.5258	3.4721	2.7493	2.5362	3.7837	2.9389	1.9746	1.4420	2.3782	2.4176
H4	2.4215	2.5508	2.1527		1.1033	2.4883	3.0622	2.1473	3.4960	2.5840	4.0528	3.3225	2.8012	2.0466
C5	2.1577	2.1693	1.5258	1.1033		2.1481	2.1612	1.5314	3.2378	2.3930	3.2069	2.3655	1.9175	1.4252
H6	4.2890	3.7543	3.4721	2.4883	2.1481		1.7970	1.1065	2.3929	2.1119	4.8433	3.8860	3.0986	2.5989
H7	3.7898	2.9819	2.7493	3.0622	2.1612	1.7970		1.1076	2.3280	2.1100	3.5226	2.6092	2.6497	2.7244
C8	3.4794	2.7160	2.5362	2.1473	1.5314	1.1065	1.1076		1.9599	1.4319	3.8920	2.9667	2.7420	2.4269
H9	4.7683	3.3521	3.7837	3.4960	3.2378	2.3929	2.3280	1.9599		0.9712	5.0406	4.2755	4.6444	4.3663
O10	3.8633	2.5489	2.9389	2.5840	2.3930	2.1119	2.1100	1.4319	0.9712		4.4174	3.6496	3.9959	3.6496
H11	2.2775	2.4589	1.9746	4.0528	3.2069	4.8433	3.5226	3.8920	5.0406	4.4174		0.9703	2.8733	3.5033
O12	2.1033	2.1133	1.4420	3.3225	2.3655	3.8860	2.6092	2.9667	4.2755	3.6496	0.9703		2.1112	2.6938
H13	2.7403	3.3981	2.3782	2.8012	1.9175	3.0986	2.6497	2.7420	4.6444	3.9959	2.8733	2.1112		0.9783
O14	2.7166	3.3694	2.4176	2.0466	1.4252	2.5989	2.7244	2.4269	4.3663	3.6496	3.5033	2.6938	0.9783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.779	H1	C3	C5	109.115
H1	C3	O12	110.591	H2	C3	C5	110.102
H2	C3	O12	111.492	C3	C5	H4	108.872
C3	C5	C8	112.109	C3	C5	O14	109.970
C3	O12	H11	108.287	H4	C5	C8	108.072
H4	C5	O14	107.391	C5	C3	O12	105.669
C5	C8	H6	107.947	C5	C8	H7	108.896
C5	C8	O10	107.663	C5	O14	H13	104.295
H6	C8	H7	108.504	H6	C8	O10	111.970
H7	C8	O10	111.750	C8	C5	O14	110.282
C8	O10	H9	107.745

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

using model chemistry: PBEPBE/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	0.202
2	H	0.218
3	C	-0.249
4	H	0.217
5	C	-0.090
6	H	0.202
7	H	0.192
8	C	-0.213
9	H	0.384
10	O	-0.545
11	H	0.394
12	O	-0.563
13	H	0.378
14	O	-0.528

	x	y	z	Total
	-0.386	-2.166	-0.732	2.319
CHELPG
AIM
ESP

	x	y	z
x	7.644	0.168	-0.118
y	0.168	6.836	-0.232
z	-0.118	-0.232	6.597

<r²>	175.154
(<r²>)^1/2	13.235

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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