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	hartrees
Energy at 0K	-344.795583
Energy at 298.15K	-344.805773
Nuclear repulsion energy	264.789265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3692	40.57
2	A	3795	3681	29.78
3	A	3713	3601	52.44
4	A	3057	2966	49.69
5	A	3056	2965	48.28
6	A	3025	2935	39.65
7	A	3000	2910	38.62
8	A	2986	2896	52.62
9	A	1493	1448	6.93
10	A	1480	1436	13.75
11	A	1445	1401	2.16
12	A	1441	1398	38.59
13	A	1414	1371	33.21
14	A	1357	1317	6.24
15	A	1321	1281	39.70
16	A	1267	1229	18.96
17	A	1237	1200	13.31
18	A	1210	1173	1.02
19	A	1186	1150	33.44
20	A	1135	1101	25.42
21	A	1099	1066	80.55
22	A	1075	1042	87.55
23	A	1057	1025	72.51
24	A	996	966	18.58
25	A	939	911	9.27
26	A	828	803	12.76
27	A	651	631	26.50
28	A	486	472	104.53
29	A	480	465	7.90
30	A	403	391	5.89
31	A	278	270	3.68
32	A	258	250	22.85
33	A	231	224	105.11
34	A	226	219	68.15
35	A	161	156	20.61
36	A	100	97	2.79

Atom	x (Å)	y (Å)	z (Å)
H1	-1.574	-0.575	1.454
H2	-0.175	-1.570	0.898
C3	-0.840	-0.727	0.640
H4	0.381	0.851	1.444
C5	-0.013	0.544	0.460
H6	1.658	1.306	-0.655
H7	0.805	-0.060	-1.445
C8	1.178	0.325	-0.476
H9	2.763	-0.816	-0.472
O10	2.061	-0.598	0.156
H11	-2.161	-1.641	-0.494
O12	-1.506	-0.941	-0.611
H13	-1.417	1.176	-0.673
O14	-0.833	1.598	-0.020

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8042	1.1059	2.4197	2.1618	4.2931	3.7854	3.4795	4.7511	3.8593	2.2965	2.0981	2.7596	2.7278
H2	1.8042		1.1045	2.5436	2.1646	3.7478	2.9550	2.7041	3.3283	2.5486	2.4265	2.1082	3.3992	3.3632
C3	1.1059	1.1045		2.1511	1.5265	3.4716	2.7388	2.5350	3.7719	2.9438	1.9665	1.4334	2.3832	2.4165
H4	2.4197	2.5436	2.1511		1.1033	2.4987	3.0590	2.1443	3.4819	2.5651	4.0532	3.3157	2.7966	2.0429
C5	2.1618	2.1646	1.5265	1.1033		2.1492	2.1601	1.5309	3.2287	2.3866	3.2089	2.3620	1.9122	1.4192
H6	4.2931	3.7478	3.4716	2.4987	2.1492		1.7940	1.1066	2.3997	2.1079	4.8270	3.8809	3.0782	2.5875
H7	3.7854	2.9550	2.7388	3.0590	2.1601	1.7940		1.1075	2.3132	2.1039	3.4937	2.6102	2.6581	2.7325
C8	3.4795	2.7041	2.5350	2.1443	1.5309	1.1066	1.1075		1.9532	1.4247	3.8753	2.9705	2.7383	2.4233
H9	4.7511	3.3283	3.7719	3.4819	3.2287	2.3997	2.3132	1.9532		0.9667	4.9931	4.2729	4.6351	4.3547
O10	3.8593	2.5486	2.9438	2.5651	2.3866	2.1079	2.1039	1.4247	0.9667		4.3972	3.6639	3.9910	3.6365
H11	2.2965	2.4265	1.9665	4.0532	3.2089	4.8270	3.4937	3.8753	4.9931	4.3972		0.9663	2.9191	3.5324
O12	2.0981	2.1082	1.4334	3.3157	2.3620	3.8809	2.6102	2.9705	4.2729	3.6639	0.9663		2.1197	2.6920
H13	2.7596	3.3992	2.3832	2.7966	1.9122	3.0782	2.6581	2.7383	4.6351	3.9910	2.9191	2.1197		0.9727
O14	2.7278	3.3632	2.4165	2.0429	1.4192	2.5875	2.7325	2.4233	4.3547	3.6365	3.5324	2.6920	0.9727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.417	H1	C3	C5	109.373
H1	C3	O12	110.773	H2	C3	C5	109.678
H2	C3	O12	111.684	C3	C5	H4	108.700
C3	C5	C8	112.022	C3	C5	O14	110.188
C3	O12	H11	108.493	H4	C5	C8	107.882
H4	C5	O14	107.504	C5	C3	O12	105.840
C5	C8	H6	108.067	C5	C8	H7	108.854
C5	C8	O10	107.647	C5	O14	H13	104.607
H6	C8	H7	108.244	H6	C8	O10	112.157
H7	C8	O10	111.763	C8	C5	O14	110.397
C8	O10	H9	107.995

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

using model chemistry: B3LYP/cc-pVDZ

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	0.005
2	H	0.016
3	C	0.145
4	H	0.002
5	C	0.071
6	H	0.004
7	H	-0.002
8	C	0.161
9	H	0.142
10	O	-0.273
11	H	0.147
12	O	-0.282
13	H	0.137
14	O	-0.274

	x	y	z	Total
	-0.309	-2.113	-0.725	2.256
CHELPG
AIM
ESP

	x	y	z
x	7.212	0.162	-0.067
y	0.162	6.479	-0.171
z	-0.067	-0.171	6.272

<r²>	174.665
(<r²>)^1/2	13.216

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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