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	hartrees
Energy at 0K	-68.059594
Energy at 298.15K	-68.070101
Nuclear repulsion energy	151.971941

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4065	3710	35.78
2	A	4056	3701	26.86
3	A	4014	3663	52.36
4	A	3274	2987	62.34
5	A	3274	2987	43.46
6	A	3250	2966	23.03
7	A	3192	2913	15.64
8	A	3189	2910	87.62
9	A	1660	1515	7.12
10	A	1649	1505	8.92
11	A	1579	1441	0.69
12	A	1560	1423	2.47
13	A	1532	1398	26.06
14	A	1487	1357	26.10
15	A	1397	1275	66.86
16	A	1386	1264	24.51
17	A	1326	1210	17.20
18	A	1303	1189	5.75
19	A	1249	1140	20.86
20	A	1232	1124	40.68
21	A	1188	1084	167.71
22	A	1127	1028	173.19
23	A	1120	1022	20.73
24	A	1062	969	26.16
25	A	1024	935	14.23
26	A	879	802	24.27
27	A	685	625	42.50
28	A	508	464	14.46
29	A	482	440	244.63
30	A	423	386	9.46
31	A	290	265	57.76
32	A	281	256	150.90
33	A	261	238	44.87
34	A	247	225	130.27
35	A	160	146	44.95
36	A	95	87	2.20

Atom	x (Å)	y (Å)	z (Å)
H1	-1.586	-0.555	1.437
H2	-0.200	-1.546	0.931
C3	-0.840	-0.715	0.666
H4	0.365	0.877	1.439
C5	-0.010	0.555	0.478
H6	1.687	1.309	-0.591
H7	0.834	0.006	-1.438
C8	1.175	0.360	-0.471
H9	2.844	-0.782	-0.343
O10	2.046	-0.618	0.148
H11	-2.030	-1.744	-0.626
O12	-1.498	-0.956	-0.606
H13	-1.445	1.317	-0.683
O14	-0.842	1.626	-0.011

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7775	1.0855	2.4204	2.1535	4.2781	3.8002	3.4790	4.7799	3.8546	2.4220	2.0843	2.8323	2.7225
H2	1.7775		1.0823	2.5392	2.1579	3.7451	3.0156	2.7366	3.3870	2.5531	2.4109	2.0974	3.5150	3.3709
C3	1.0855	1.0823		2.1405	1.5281	3.4721	2.7833	2.5504	3.8197	2.9329	2.0356	1.4525	2.5126	2.4365
H4	2.4204	2.5392	2.1405		1.0809	2.4608	3.0426	2.1383	3.4750	2.5936	4.1070	3.3187	2.8240	2.0303
C5	2.1535	2.1579	1.5281	1.0809		2.1426	2.1646	1.5307	3.2571	2.3897	3.2530	2.3817	1.9971	1.4415
H6	4.2781	3.7451	3.4721	2.4608	2.1426		1.7724	1.0847	2.4023	2.0937	4.8096	3.9081	3.1338	2.6137
H7	3.8002	3.0156	2.7833	3.0426	2.1646	1.7724		1.0848	2.4209	2.0909	3.4531	2.6566	2.7355	2.7325
C8	3.4790	2.7366	2.5504	2.1383	1.5307	1.0847	1.0848		2.0264	1.4477	3.8366	2.9825	2.7977	2.4252
H9	4.7799	3.3870	3.8197	3.4750	3.2571	2.4023	2.4209	2.0264		0.9514	4.9755	4.3536	4.7875	4.4152
O10	3.8546	2.5531	2.9329	2.5936	2.3897	2.0937	2.0909	1.4477	0.9514		4.2982	3.6390	4.0767	3.6601
H11	2.4220	2.4109	2.0356	4.1070	3.2530	4.8096	3.4531	3.8366	4.9755	4.2982		0.9509	3.1167	3.6256
O12	2.0843	2.0974	1.4525	3.3187	2.3817	3.9081	2.6566	2.9825	4.3536	3.6390	0.9509		2.2744	2.7293
H13	2.8323	3.5150	2.5126	2.8240	1.9971	3.1338	2.7355	2.7977	4.7875	4.0767	3.1167	2.2744		0.9544
O14	2.7225	3.3709	2.4365	2.0303	1.4415	2.6137	2.7325	2.4252	4.4152	3.6601	3.6256	2.7293	0.9544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.159	H1	C3	C5	109.804
H1	C3	O12	109.566	H2	C3	C5	110.346
H2	C3	O12	110.832	C3	C5	H4	109.056
C3	C5	C8	112.977	C3	C5	O14	110.232
C3	O12	H11	114.148	H4	C5	C8	108.698
H4	C5	O14	106.323	C5	C3	O12	106.053
C5	C8	H6	108.813	C5	C8	H7	110.544
C5	C8	O10	106.675	C5	O14	H13	111.300
H6	C8	H7	109.562	H6	C8	O10	110.720
H7	C8	O10	110.481	C8	C5	O14	109.325
C8	O10	H9	113.649

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

using model chemistry: HF/CEP-121G

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	0.175
3	C	-0.121
4	H	0.148
5	C	0.227
6	H	0.148
7	H	0.146
8	C	-0.095
9	H	0.381
10	O	-0.638
11	H	0.390
12	O	-0.666
13	H	0.396
14	O	-0.638

	x	y	z	Total
	0.232	-2.599	-0.765	2.719
CHELPG
AIM
ESP

	x	y	z
x	6.520	0.007	0.154
y	0.007	5.950	-0.097
z	0.154	-0.097	5.795

<r²>	145.890
(<r²>)^1/2	12.079

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

using model chemistry: HF/CEP-121G

States and conformations

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