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	hartrees
Energy at 0K	-344.009437
Energy at 298.15K	-344.019629
HF Energy	-342.953360
Nuclear repulsion energy	266.253726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3885	3682	48.96
2	A	3877	3675	39.15
3	A	3814	3615	49.01
4	A	3154	2990	21.12
5	A	3146	2982	45.20
6	A	3129	2966	13.24
7	A	3083	2923	32.48
8	A	3076	2916	42.54
9	A	1548	1467	7.25
10	A	1537	1456	7.40
11	A	1489	1412	0.19
12	A	1473	1396	8.00
13	A	1440	1365	29.70
14	A	1394	1322	11.92
15	A	1336	1266	39.62
16	A	1311	1243	8.61
17	A	1268	1202	12.81
18	A	1246	1181	9.47
19	A	1205	1143	26.51
20	A	1162	1101	15.27
21	A	1127	1068	79.36
22	A	1083	1027	71.21
23	A	1077	1021	94.63
24	A	1014	961	21.70
25	A	969	918	8.78
26	A	846	802	17.65
27	A	655	620	33.37
28	A	492	467	7.44
29	A	460	436	127.74
30	A	413	392	1.86
31	A	291	276	1.79
32	A	255	241	7.18
33	A	220	208	95.75
34	A	213	202	97.20
35	A	152	144	65.91
36	A	95	90	4.24

Atom	x (Å)	y (Å)	z (Å)
H1	-1.769	-0.454	1.235
H2	-0.239	-1.367	1.200
C3	-0.873	-0.676	0.640
H4	0.234	0.948	1.417
C5	-0.092	0.603	0.428
H6	1.643	1.341	-0.562
H7	0.805	0.019	-1.419
C8	1.126	0.386	-0.442
H9	2.711	-0.719	-0.334
O10	1.946	-0.569	0.229
H11	-1.675	-2.039	-0.466
O12	-1.224	-1.206	-0.632
H13	-1.648	1.749	0.284
O14	-0.850	1.606	-0.236

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7818	1.0976	2.4517	2.1392	4.2527	3.7263	3.4487	4.7534	3.8496	2.3267	2.0850	2.4025	2.6933
H2	1.7818		1.0928	2.3725	2.1204	3.7383	3.1412	2.7622	3.3870	2.5201	2.3004	2.0868	3.5403	3.3583
C3	1.0976	1.0928		2.1140	1.5133	3.4412	2.7451	2.5088	3.7143	2.8509	1.9294	1.4217	2.5705	2.4451
H4	2.4517	2.3725	2.1140		1.0965	2.4600	3.0375	2.1364	3.4607	2.5766	4.0141	3.3112	2.3385	2.0835
C5	2.1392	2.1204	1.5133	1.0965		2.1298	2.1348	1.5129	3.1918	2.3594	3.2070	2.3826	1.9376	1.4224
H6	4.2527	3.7383	3.4412	2.4600	2.1298		1.7842	1.0925	2.3317	2.0892	4.7372	3.8352	3.4220	2.5277
H7	3.7263	3.1412	2.7451	3.0375	2.1348	1.7842		1.0917	2.3140	2.0888	3.3605	2.4969	3.4505	2.5800
C8	3.4487	2.7622	2.5088	2.1364	1.5129	1.0925	1.0917		1.9351	1.4262	3.7049	2.8446	3.1747	2.3316
H9	4.7534	3.3870	3.7143	3.4607	3.1918	2.3317	2.3140	1.9351		0.9618	4.5820	3.9759	5.0470	4.2541
O10	3.8496	2.5201	2.8509	2.5766	2.3594	2.0892	2.0888	1.4262	0.9618		3.9693	3.3459	4.2767	3.5728
H11	2.3267	2.3004	1.9294	4.0141	3.2070	4.7372	3.3605	3.7049	4.5820	3.9693		0.9620	3.8616	3.7451
O12	2.0850	2.0868	1.4217	3.3112	2.3826	3.8352	2.4969	2.8446	3.9759	3.3459	0.9620		3.1225	2.8649
H13	2.4025	3.5403	2.5705	2.3385	1.9376	3.4220	3.4505	3.1747	5.0470	4.2767	3.8616	3.1225		0.9631
O14	2.6933	3.3583	2.4451	2.0835	1.4224	2.5277	2.5800	2.3316	4.2541	3.5728	3.7451	2.8649	0.9631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.870	H1	C3	C5	108.998
H1	C3	O12	111.060	H2	C3	C5	107.811
H2	C3	O12	111.511	C3	C5	H4	107.111
C3	C5	C8	112.001	C3	C5	O14	112.759
C3	O12	H11	106.485	H4	C5	C8	108.869
H4	C5	O14	110.956	C5	C3	O12	108.506
C5	C8	H6	108.589	C5	C8	H7	109.024
C5	C8	O10	106.755	C5	O14	H13	107.055
H6	C8	H7	109.547	H6	C8	O10	111.403
H7	C8	O10	111.422	C8	C5	O14	105.143
C8	O10	H9	106.642

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

using model chemistry: MP2/TZVP

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/TZVP

States and conformations

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