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	hartrees
Energy at 0K	-342.888383
Energy at 298.15K	-342.898891
Nuclear repulsion energy	266.353732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4193	3818	74.08
2	A	4190	3815	71.86
3	A	4145	3774	67.55
4	A	3242	2952	37.69
5	A	3235	2945	73.19
6	A	3214	2927	22.00
7	A	3180	2896	28.63
8	A	3177	2893	73.00
9	A	1628	1482	7.50
10	A	1620	1476	9.97
11	A	1584	1442	5.09
12	A	1578	1437	5.66
13	A	1532	1395	45.08
14	A	1485	1352	8.86
15	A	1417	1290	71.17
16	A	1385	1262	14.10
17	A	1347	1227	24.26
18	A	1323	1205	11.96
19	A	1281	1166	50.10
20	A	1243	1132	24.59
21	A	1216	1107	142.81
22	A	1166	1061	112.17
23	A	1148	1046	34.06
24	A	1076	980	19.10
25	A	1025	933	7.25
26	A	878	799	15.46
27	A	693	631	31.27
28	A	520	473	6.62
29	A	444	404	74.04
30	A	422	384	67.49
31	A	297	270	3.80
32	A	273	249	30.79
33	A	250	228	123.56
34	A	246	224	74.04
35	A	176	160	33.45
36	A	99	90	3.13

Atom	x (Å)	y (Å)	z (Å)
H1	-1.658	-0.454	1.379
H2	-0.273	-1.503	1.002
C3	-0.885	-0.678	0.642
H4	0.348	0.862	1.428
C5	-0.021	0.557	0.450
H6	1.710	1.263	-0.575
H7	0.846	-0.023	-1.437
C8	1.181	0.317	-0.455
H9	2.761	-0.818	-0.380
O10	2.006	-0.649	0.156
H11	-2.063	-1.718	-0.516
O12	-1.474	-0.990	-0.605
H13	-1.326	1.310	-0.752
O14	-0.782	1.627	-0.048

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7786	1.0914	2.3998	2.1369	4.2555	3.7931	3.4672	4.7704	3.8679	2.3139	2.0633	2.7862	2.6708
H2	1.7786		1.0890	2.4820	2.1478	3.7512	3.0650	2.7479	3.4036	2.5765	2.3578	2.0712	3.4789	3.3411
C3	1.0914	1.0890		2.1234	1.5194	3.4615	2.7837	2.5422	3.7891	2.9317	1.9526	1.4140	2.4679	2.4083
H4	2.3998	2.4820	2.1234		1.0893	2.4549	3.0396	2.1304	3.4514	2.5784	4.0314	3.2987	2.7854	2.0106
C5	2.1369	2.1478	1.5194	1.0893		2.1315	2.1557	1.5237	3.2118	2.3766	3.2065	2.3698	1.9276	1.4047
H6	4.2555	3.7512	3.4615	2.4549	2.1315		1.7729	1.0908	2.3393	2.0685	4.8095	3.9004	3.0415	2.5732
H7	3.7931	3.0650	2.7837	3.0396	2.1557	1.7729		1.0914	2.3268	2.0679	3.4913	2.6476	2.6389	2.7026
C8	3.4672	2.7479	2.5422	2.1304	1.5237	1.0908	1.0914		1.9460	1.4095	3.8306	2.9629	2.7133	2.3958
H9	4.7704	3.4036	3.7891	3.4514	3.2118	2.3393	2.3268	1.9460		0.9415	4.9096	4.2441	4.6225	4.3176
O10	3.8679	2.5765	2.9317	2.5784	2.3766	2.0685	2.0679	1.4095	0.9415		4.2611	3.5784	3.9707	3.6052
H11	2.3139	2.3578	1.9526	4.0314	3.2065	4.8095	3.4913	3.8306	4.9096	4.2611		0.9414	3.1255	3.6127
O12	2.0633	2.0712	1.4140	3.2987	2.3698	3.9004	2.6476	2.9629	4.2441	3.5784	0.9414		2.3092	2.7635
H13	2.7862	3.4789	2.4679	2.7854	1.9276	3.0415	2.6389	2.7133	4.6225	3.9707	3.1255	2.3092		0.9447
O14	2.6708	3.3411	2.4083	2.0106	1.4047	2.5732	2.7026	2.3958	4.3176	3.6052	3.6127	2.7635	0.9447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.318	H1	C3	C5	108.761
H1	C3	O12	110.218	H2	C3	C5	109.760
H2	C3	O12	111.019	C3	C5	H4	107.839
C3	C5	C8	113.317	C3	C5	O14	110.836
C3	O12	H11	110.383	H4	C5	C8	108.084
H4	C5	O14	106.772	C5	C3	O12	107.722
C5	C8	H6	108.086	C5	C8	H7	109.936
C5	C8	O10	108.173	C5	O14	H13	108.682
H6	C8	H7	108.676	H6	C8	O10	111.009
H7	C8	O10	110.916	C8	C5	O14	109.725
C8	O10	H9	110.144

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

using model chemistry: HF/aug-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	-0.126
2	H	-0.114
3	C	1.112
4	H	-0.206
5	C	0.277
6	H	-0.070
7	H	-0.120
8	C	1.057
9	H	0.103
10	O	-0.661
11	H	0.110
12	O	-0.721
13	H	0.134
14	O	-0.773

	x	y	z	Total
	-0.026	-1.906	-0.595	1.997
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>	173.830
(<r²>)^1/2	13.184

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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