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	hartrees
Energy at 0K	-344.669177
Energy at 298.15K	-344.679113
Nuclear repulsion energy	262.253572

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3662	15.63
2	A	3674	3646	7.24
3	A	3591	3563	32.03
4	A	2987	2964	56.36
5	A	2985	2962	44.22
6	A	2954	2932	41.19
7	A	2935	2912	38.34
8	A	2919	2897	54.44
9	A	1493	1482	6.39
10	A	1478	1466	10.86
11	A	1414	1403	1.17
12	A	1409	1398	57.69
13	A	1385	1374	17.55
14	A	1335	1325	8.20
15	A	1292	1282	40.09
16	A	1239	1230	19.62
17	A	1213	1204	13.56
18	A	1186	1177	2.71
19	A	1166	1157	27.63
20	A	1094	1086	11.89
21	A	1049	1041	41.58
22	A	1015	1008	36.03
23	A	1010	1002	154.98
24	A	948	941	24.21
25	A	906	899	9.71
26	A	792	786	13.49
27	A	631	626	26.12
28	A	483	480	109.15
29	A	465	461	7.19
30	A	390	387	4.39
31	A	269	267	5.29
32	A	245	243	13.11
33	A	212	210	110.59
34	A	200	198	64.53
35	A	156	155	25.90
36	A	95	95	2.11

Atom	x (Å)	y (Å)	z (Å)
H1	-1.602	-0.562	1.447
H2	-0.196	-1.571	0.937
C3	-0.852	-0.728	0.651
H4	0.367	0.864	1.453
C5	-0.016	0.550	0.467
H6	1.681	1.319	-0.629
H7	0.828	-0.026	-1.453
C8	1.191	0.339	-0.472
H9	2.778	-0.824	-0.488
O10	2.077	-0.612	0.156
H11	-2.223	-1.608	-0.474
O12	-1.501	-0.971	-0.625
H13	-1.420	1.178	-0.691
O14	-0.844	1.616	-0.028

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8034	1.1060	2.4308	2.1703	4.3150	3.8203	3.5061	4.7950	3.8984	2.2735	2.1144	2.7620	2.7369
H2	1.8034		1.1048	2.5521	2.1801	3.7851	3.0238	2.7491	3.3817	2.5876	2.4694	2.1220	3.4208	3.3920
C3	1.1060	1.1048		2.1596	1.5384	3.4989	2.7818	2.5638	3.8052	2.9721	1.9802	1.4528	2.3995	2.4405
H4	2.4308	2.5521	2.1596		1.1038	2.5035	3.0741	2.1595	3.5256	2.6046	4.0663	3.3435	2.8092	2.0559
C5	2.1703	2.1801	1.5384	1.1038		2.1613	2.1748	1.5442	3.2569	2.4142	3.2273	2.3902	1.9250	1.4373
H6	4.3150	3.7851	3.4989	2.5035	2.1613		1.7937	1.1071	2.4115	2.1222	4.8822	3.9206	3.1049	2.6125
H7	3.8203	3.0238	2.7818	3.0741	2.1748	1.7937		1.1073	2.3170	2.1195	3.5735	2.6460	2.6616	2.7429
C8	3.5061	2.7491	2.5638	2.1595	1.5442	1.1071	1.1073		1.9671	1.4437	3.9305	2.9980	2.7515	2.4437
H9	4.7950	3.3817	3.8052	3.5256	3.2569	2.4115	2.3170	1.9671		0.9757	5.0624	4.2840	4.6552	4.3914
O10	3.8984	2.5876	2.9721	2.6046	2.4142	2.1222	2.1195	1.4437	0.9757		4.4587	3.6802	4.0189	3.6785
H11	2.2735	2.4694	1.9802	4.0663	3.2273	4.8822	3.5735	3.9305	5.0624	4.4587		0.9749	2.9075	3.5349
O12	2.1144	2.1220	1.4528	3.3435	2.3902	3.9206	2.6460	2.9980	4.2840	3.6802	0.9749		2.1511	2.7350
H13	2.7620	3.4208	2.3995	2.8092	1.9250	3.1049	2.6616	2.7515	4.6552	4.0189	2.9075	2.1511		0.9816
O14	2.7369	3.3920	2.4405	2.0559	1.4373	2.6125	2.7429	2.4437	4.3914	3.6785	3.5349	2.7350	0.9816

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.320	H1	C3	C5	109.229
H1	C3	O12	110.720	H2	C3	C5	110.054
H2	C3	O12	111.406	C3	C5	H4	108.525
C3	C5	C8	112.549	C3	C5	O14	110.154
C3	O12	H11	107.678	H4	C5	C8	108.124
H4	C5	O14	107.277	C5	C3	O12	106.052
C5	C8	H6	108.078	C5	C8	H7	109.097
C5	C8	O10	107.753	C5	O14	H13	103.865
H6	C8	H7	108.197	H6	C8	O10	111.929
H7	C8	O10	111.696	C8	C5	O14	110.039
C8	O10	H9	107.204

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	0.078
2	H	0.098
3	C	0.034
4	H	0.087
5	C	0.165
6	H	0.078
7	H	0.079
8	C	0.047
9	H	0.294
10	O	-0.512
11	H	0.300
12	O	-0.521
13	H	0.297
14	O	-0.525

	x	y	z	Total
	-0.434	-2.012	-0.676	2.166
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	177.594
(<r²>)^1/2	13.326

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)