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	hartrees
Energy at 0K	-340.026881
Energy at 298.15K	-340.036962
Nuclear repulsion energy	253.308118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3513	3250	25.95
2	A	3481	3221	59.03
3	A	3324	3075	2.07
4	A	3201	2962	2.60
5	A	3197	2957	26.36
6	A	3108	2875	171.46
7	A	3101	2869	14.65
8	A	3067	2838	61.08
9	A	1736	1606	100.82
10	A	1628	1507	2.85
11	A	1584	1466	0.09
12	A	1537	1422	8.71
13	A	1494	1382	18.22
14	A	1414	1309	3.02
15	A	1371	1268	2.06
16	A	1339	1239	3.14
17	A	1292	1195	29.28
18	A	1244	1151	7.27
19	A	1173	1086	4.58
20	A	1090	1008	3.29
21	A	1080	1000	4.19
22	A	1067	987	11.47
23	A	1033	956	35.32
24	A	1027	950	4.01
25	A	956	884	24.25
26	A	897	830	19.53
27	A	823	761	2.10
28	A	603	558	3.42
29	A	488	452	69.81
30	A	462	427	2.92
31	A	413	382	4.40
32	A	406	375	3.51
33	A	315	291	51.83
34	A	195	181	8.78
35	A	90	84	8.76
36	A	65	60	1.00

Atom	x (Å)	y (Å)	z (Å)
H1	-0.584	-1.825	0.634
H2	-0.423	-1.273	-1.095
C3	-0.739	-0.971	-0.069
H4	0.191	0.321	1.509
C5	0.031	0.372	0.391
H6	1.936	1.452	0.030
H7	1.344	0.515	-1.403
C8	1.468	0.479	-0.285
H9	3.173	-0.511	-0.314
O10	2.263	-0.703	0.162
H11	-2.508	-0.660	0.802
O12	-2.195	-0.594	-0.191
H13	-1.701	0.942	-0.201
O14	-0.817	1.516	0.005

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8220	1.1167	2.4440	2.2943	4.1778	3.6523	3.2194	4.0913	3.0957	2.2551	2.1883	3.0987	3.4076
H2	1.8220		1.1157	3.1147	2.2630	3.7761	2.5325	2.7024	3.7582	3.0198	2.8845	2.1013	2.7089	3.0238
C3	1.1167	1.1157		2.2418	1.6151	3.6110	2.8859	2.6501	3.9470	3.0227	1.9955	1.5080	2.1452	2.4893
H4	2.4440	3.1147	2.2418		1.1307	2.5516	3.1381	2.2081	3.5929	2.6746	2.9578	3.0693	2.6251	2.1693
C5	2.2943	2.2630	1.6151	1.1307		2.2196	2.2281	1.5922	3.3394	2.4877	2.7713	2.4950	1.9170	1.4751
H6	4.1778	3.7761	3.6110	2.5516	2.2196		1.8121	1.1248	2.3461	2.1836	4.9807	4.6150	3.6798	2.7535
H7	3.6523	2.5325	2.8859	3.1381	2.2281	1.8121		1.1251	2.3627	2.1851	4.5916	3.9015	3.3017	2.7669
C8	3.2194	2.7024	2.6501	2.2081	1.5922	1.1248	1.1251		1.9719	1.4927	4.2768	3.8180	3.2039	2.5259
H9	4.0913	3.7582	3.9470	3.5929	3.3394	2.3461	2.3627	1.9719		1.0453	5.7915	5.3697	5.0874	4.4867
O10	3.0957	3.0198	3.0227	2.6746	2.4877	2.1836	2.1851	1.4927	1.0453		4.8133	4.4723	4.3066	3.7986
H11	2.2551	2.8845	1.9955	2.9578	2.7713	4.9807	4.5916	4.2768	5.7915	4.8133		1.0436	2.0559	2.8694
O12	2.1883	2.1013	1.5080	3.0693	2.4950	4.6150	3.9015	3.8180	5.3697	4.4723	1.0436		1.6138	2.5280
H13	3.0987	2.7089	2.1452	2.6251	1.9170	3.6798	3.3017	3.2039	5.0874	4.3066	2.0559	1.6138		1.0742
O14	3.4076	3.0238	2.4893	2.1693	1.4751	2.7535	2.7669	2.5259	4.4867	3.7986	2.8694	2.5280	1.0742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.411	H1	C3	C5	112.979
H1	C3	O12	112.109	H2	C3	C5	110.602
H2	C3	O12	105.453	C3	C5	H4	108.167
C3	C5	C8	111.437	C3	C5	O14	107.243
C3	O12	H11	101.342	H4	C5	C8	107.159
H4	C5	O14	112.038	C5	C3	O12	105.996
C5	C8	H6	108.327	C5	C8	H7	108.948
C5	C8	O10	107.445	C5	O14	H13	96.246
H6	C8	H7	107.297	H6	C8	O10	112.310
H7	C8	O10	112.410	C8	C5	O14	110.813
C8	O10	H9	100.477

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

using model chemistry: BLYP/STO-3G

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	0.084
3	C	-0.069
4	H	0.049
5	C	0.006
6	H	0.062
7	H	0.057
8	C	-0.063
9	H	0.153
10	O	-0.228
11	H	0.184
12	O	-0.200
13	H	0.149
14	O	-0.264

	x	y	z	Total
	-0.031	-1.387	0.342	1.429
CHELPG
AIM
ESP

	x	y	z
x	5.367	-0.187	-0.284
y	-0.187	3.684	-0.224
z	-0.284	-0.224	3.152

<r²>	197.326
(<r²>)^1/2	14.047

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

using model chemistry: BLYP/STO-3G

States and conformations

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