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	hartrees
Energy at 0K	-342.863988
Energy at 298.15K	-342.874421
Nuclear repulsion energy	264.480054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3525	3401	3.13
2	A	3491	3368	0.23
3	A	3379	3260	35.66
4	A	3117	3008	21.69
5	A	3116	3006	44.21
6	A	3070	2963	35.84
7	A	3042	2935	34.03
8	A	3028	2922	41.43
9	A	1579	1524	11.46
10	A	1561	1506	13.45
11	A	1483	1431	57.41
12	A	1451	1400	32.21
13	A	1426	1376	4.23
14	A	1398	1349	17.48
15	A	1344	1297	25.23
16	A	1294	1249	22.61
17	A	1245	1201	12.97
18	A	1224	1181	3.48
19	A	1189	1147	32.01
20	A	1134	1094	3.70
21	A	1069	1032	22.22
22	A	1032	996	102.43
23	A	1015	980	64.71
24	A	970	936	13.00
25	A	943	910	20.02
26	A	829	800	14.93
27	A	653	630	45.84
28	A	625	603	115.32
29	A	482	465	12.10
30	A	396	382	11.38
31	A	311	300	2.21
32	A	268	258	92.22
33	A	259	250	57.87
34	A	244	235	118.82
35	A	179	172	12.29
36	A	118	114	1.07

Atom	x (Å)	y (Å)	z (Å)
H1	-1.428	-0.759	1.504
H2	0.043	-1.562	0.832
C3	-0.718	-0.794	0.668
H4	0.353	0.920	1.457
C5	-0.029	0.564	0.497
H6	1.578	1.410	-0.662
H7	0.717	0.041	-1.433
C8	1.131	0.422	-0.491
H9	2.769	-0.739	-0.530
O10	2.061	-0.522	0.132
H11	-2.006	-1.760	-0.568
O12	-1.419	-0.963	-0.620
H13	-1.553	0.961	-0.621
O14	-0.990	1.527	-0.015

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8056	1.0970	2.4474	2.1725	4.2926	3.7230	3.4527	4.6641	3.7562	2.3725	2.1334	2.7364	2.7793
H2	1.8056		1.0933	2.5775	2.1531	3.6628	2.8544	2.6208	3.1565	2.3751	2.4890	2.1452	3.3197	3.3652
C3	1.0970	1.0933		2.1686	1.5320	3.4489	2.6773	2.4981	3.6876	2.8428	2.0302	1.4763	2.3321	2.4347
H4	2.4474	2.5775	2.1686		1.0923	2.4958	3.0419	2.1554	3.5410	2.5986	4.1041	3.3157	2.8198	2.0826
C5	2.1725	2.1531	1.5320	1.0923		2.1541	2.1339	1.5303	3.2532	2.3834	3.2317	2.3474	1.9314	1.4535
H6	4.2926	3.6628	3.4489	2.4958	2.1541		1.7918	1.0974	2.4607	2.1441	4.7855	3.8224	3.1628	2.6500
H7	3.7230	2.8544	2.6773	3.0419	2.1339	1.7918		1.0976	2.3735	2.1376	3.3769	2.4957	2.5799	2.6704
C8	3.4527	2.6208	2.4981	2.1554	1.5303	1.0974	1.0976		2.0082	1.4640	3.8223	2.9048	2.7407	2.4382
H9	4.6641	3.1565	3.6876	3.5410	3.2532	2.4607	2.3735	2.0082		0.9935	4.8830	4.1948	4.6451	4.4191
O10	3.7562	2.3751	2.8428	2.5986	2.3834	2.1441	2.1376	1.4640	0.9935		4.3078	3.5868	3.9779	3.6778
H11	2.3725	2.4890	2.0302	4.1041	3.2317	4.7855	3.3769	3.8223	4.8830	4.3078		0.9915	2.7591	3.4852
O12	2.1334	2.1452	1.4763	3.3157	2.3474	3.8224	2.4957	2.9048	4.1948	3.5868	0.9915		1.9283	2.5982
H13	2.7364	3.3197	2.3321	2.8198	1.9314	3.1628	2.5799	2.7407	4.6451	3.9779	2.7591	1.9283		1.0028
O14	2.7793	3.3652	2.4347	2.0826	1.4535	2.6500	2.6704	2.4382	4.4191	3.6778	3.4852	2.5982	1.0028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	111.055	H1	C3	C5	110.360
H1	C3	O12	111.146	H2	C3	C5	109.050
H2	C3	O12	112.342	C3	C5	H4	110.327
C3	C5	C8	109.328	C3	C5	O14	109.245
C3	O12	H11	109.123	H4	C5	C8	109.405
H4	C5	O14	108.952	C5	C3	O12	102.561
C5	C8	H6	109.012	C5	C8	H7	107.447
C5	C8	O10	105.473	C5	O14	H13	102.113
H6	C8	H7	109.435	H6	C8	O10	112.882
H7	C8	O10	112.335	C8	C5	O14	109.570
C8	O10	H9	108.069

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

using model chemistry: B3LYP/3-21G

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	ESP
1	H	0.186	0.030
2	H	0.210	0.050
3	C	-0.175	0.079
4	H	0.211	0.045
5	C	0.001	0.267
6	H	0.186	0.025
7	H	0.185	0.015
8	C	-0.150	0.152
9	H	0.340	0.415
10	O	-0.559	-0.649
11	H	0.353	0.414
12	O	-0.562	-0.599
13	H	0.344	0.385
14	O	-0.569	-0.628

	x	y	z	Total
	-0.068	-2.784	-0.818	2.902
CHELPG
AIM
ESP	-0.053	-2.795	-0.829	2.916

	x	y	z
x	6.492	0.149	0.107
y	0.149	5.833	-0.083
z	0.107	-0.083	5.411

<r²>	172.065
(<r²>)^1/2	13.117

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

using model chemistry: B3LYP/3-21G

States and conformations

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