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	hartrees
Energy at 0K	-341.539930
Energy at 298.15K	-341.550386
HF Energy	-340.912465
Nuclear repulsion energy	263.549914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3383	6.02
2	A	3532	3360	1.20
3	A	3471	3302	28.48
4	A	3169	3015	20.10
5	A	3160	3006	39.96
6	A	3127	2975	25.90
7	A	3084	2934	27.71
8	A	3078	2928	38.38
9	A	1621	1542	8.05
10	A	1605	1527	8.57
11	A	1501	1428	27.07
12	A	1470	1399	44.65
13	A	1461	1389	2.12
14	A	1428	1358	25.25
15	A	1369	1303	30.36
16	A	1315	1251	19.09
17	A	1264	1203	15.67
18	A	1247	1186	1.25
19	A	1211	1152	33.96
20	A	1158	1102	4.03
21	A	1089	1036	21.38
22	A	1040	990	74.05
23	A	1023	973	75.25
24	A	981	933	10.12
25	A	956	909	17.96
26	A	834	793	18.23
27	A	652	620	34.86
28	A	598	569	143.06
29	A	486	462	12.56
30	A	399	379	13.20
31	A	312	297	2.24
32	A	273	260	104.05
33	A	260	248	52.40
34	A	248	236	128.44
35	A	188	179	14.47
36	A	113	108	1.15

Atom	x (Å)	y (Å)	z (Å)
H1	-1.461	-0.732	1.493
H2	0.031	-1.550	0.896
C3	-0.722	-0.788	0.685
H4	0.341	0.944	1.450
C5	-0.036	0.570	0.496
H6	1.571	1.417	-0.667
H7	0.715	0.043	-1.435
C8	1.123	0.431	-0.495
H9	2.775	-0.719	-0.516
O10	2.060	-0.516	0.139
H11	-1.938	-1.821	-0.576
O12	-1.385	-1.002	-0.628
H13	-1.551	0.980	-0.649
O14	-1.009	1.537	-0.025

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8033	1.0966	2.4613	2.1723	4.2982	3.7296	3.4612	4.6884	3.7783	2.3860	2.1399	2.7435	2.7673
H2	1.8033		1.0920	2.5735	2.1585	3.6902	2.9054	2.6556	3.1960	2.3997	2.4735	2.1516	3.3601	3.3856
C3	1.0966	1.0920		2.1720	1.5334	3.4566	2.6927	2.5065	3.6983	2.8480	2.0330	1.4861	2.3646	2.4484
H4	2.4613	2.5735	2.1720		1.0917	2.4934	3.0455	2.1577	3.5434	2.6083	4.1162	3.3295	2.8265	2.0859
C5	2.1723	2.1585	1.5334	1.0917		2.1569	2.1382	1.5311	3.2542	2.3873	3.2378	2.3569	1.9429	1.4677
H6	4.2982	3.6902	3.4566	2.4934	2.1569		1.7915	1.0963	2.4570	2.1504	4.7755	3.8194	3.1523	2.6612
H7	3.7296	2.9054	2.6927	3.0455	2.1382	1.7915		1.0959	2.3811	2.1442	3.3547	2.4805	2.5748	2.6821
C8	3.4612	2.6556	2.5065	2.1577	1.5311	1.0963	1.0959		2.0136	1.4753	3.8012	2.8914	2.7337	2.4472
H9	4.6884	3.1960	3.6983	3.5434	3.2542	2.4570	2.3811	2.0136		0.9910	4.8408	4.1711	4.6496	4.4332
O10	3.7783	2.3997	2.8480	2.6083	2.3873	2.1504	2.1442	1.4753	0.9910		4.2659	3.5623	3.9868	3.6959
H11	2.3860	2.4735	2.0330	4.1162	3.2378	4.7755	3.3547	3.8012	4.8408	4.2659		0.9898	2.8279	3.5276
O12	2.1399	2.1516	1.4861	3.3295	2.3569	3.8194	2.4805	2.8914	4.1711	3.5623	0.9898		1.9885	2.6369
H13	2.7435	3.3601	2.3646	2.8265	1.9429	3.1523	2.5748	2.7337	4.6496	3.9868	2.8279	1.9885		0.9974
O14	2.7673	3.3856	2.4484	2.0859	1.4677	2.6612	2.6821	2.4472	4.4332	3.6959	3.5276	2.6369	0.9974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.966	H1	C3	C5	110.264
H1	C3	O12	111.000	H2	C3	C5	109.452
H2	C3	O12	112.244	C3	C5	H4	110.532
C3	C5	C8	109.750	C3	C5	O14	109.319
C3	O12	H11	108.731	H4	C5	C8	109.566
H4	C5	O14	108.280	C5	C3	O12	102.609
C5	C8	H6	109.237	C5	C8	H7	107.814
C5	C8	O10	105.119	C5	O14	H13	102.351
H6	C8	H7	109.614	H6	C8	O10	112.654
H7	C8	O10	112.171	C8	C5	O14	109.366
C8	O10	H9	107.843

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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