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	hartrees
Energy at 0K	-343.893145
Energy at 298.15K	-343.903486
HF Energy	-342.893541
Nuclear repulsion energy	266.658819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3872	3680	34.11
2	A	3864	3671	24.39
3	A	3798	3610	39.22
4	A	3147	2991	27.42
5	A	3138	2982	52.21
6	A	3117	2962	18.84
7	A	3073	2920	37.81
8	A	3064	2912	47.97
9	A	1563	1485	7.29
10	A	1550	1473	8.69
11	A	1496	1422	0.55
12	A	1485	1411	21.14
13	A	1456	1383	45.86
14	A	1404	1334	6.51
15	A	1361	1293	54.99
16	A	1314	1248	12.95
17	A	1271	1208	22.92
18	A	1254	1192	3.54
19	A	1219	1159	36.78
20	A	1166	1108	22.69
21	A	1139	1082	109.09
22	A	1104	1049	79.47
23	A	1090	1036	56.99
24	A	1022	971	17.13
25	A	971	923	8.65
26	A	854	811	17.06
27	A	661	628	32.97
28	A	497	473	28.08
29	A	493	469	132.35
30	A	416	396	1.56
31	A	296	281	1.63
32	A	257	244	0.80
33	A	246	234	176.17
34	A	228	216	69.99
35	A	178	169	53.97
36	A	100	95	1.74

Atom	x (Å)	y (Å)	z (Å)
H1	-1.598	-0.547	1.405
H2	-0.141	-1.513	0.997
C3	-0.812	-0.717	0.660
H4	0.333	0.916	1.432
C5	-0.036	0.569	0.462
H6	1.639	1.340	-0.601
H7	0.788	0.011	-1.437
C8	1.150	0.369	-0.464
H9	2.735	-0.761	-0.444
O10	2.009	-0.580	0.157
H11	-2.019	-1.727	-0.507
O12	-1.382	-1.018	-0.617
H13	-1.447	1.128	-0.699
O14	-0.890	1.577	-0.052

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7949	1.0965	2.4223	2.1378	4.2500	3.7522	3.4467	4.7158	3.8166	2.2864	2.0880	2.6931	2.6706
H2	1.7949		1.0945	2.5132	2.1525	3.7243	3.0189	2.7102	3.3042	2.4904	2.4156	2.0955	3.3996	3.3481
C3	1.0965	1.0945		2.1389	1.5145	3.4395	2.7358	2.5079	3.7151	2.8686	1.9592	1.4303	2.3773	2.4028
H4	2.4223	2.5132	2.1389		1.0943	2.4537	3.0423	2.1359	3.4789	2.5828	4.0347	3.2988	2.7847	2.0329
C5	2.1378	2.1525	1.5145	1.0943		2.1293	2.1441	1.5184	3.2051	2.3656	3.1846	2.3440	1.9106	1.4171
H6	4.2500	3.7243	3.4395	2.4537	2.1293		1.7856	1.0966	2.3757	2.0974	4.7749	3.8324	3.0947	2.5985
H7	3.7522	3.0189	2.7358	3.0423	2.1441	1.7856		1.0974	2.3185	2.0931	3.4303	2.5375	2.6049	2.6803
C8	3.4467	2.7102	2.5079	2.1359	1.5184	1.0966	1.0974		1.9471	1.4226	3.7994	2.8904	2.7155	2.4060
H9	4.7158	3.3042	3.7151	3.4789	3.2051	2.3757	2.3185	1.9471		0.9600	4.8521	4.1287	4.5962	4.3314
O10	3.8166	2.4904	2.8686	2.5828	2.3656	2.0974	2.0931	1.4226	0.9600		4.2408	3.5056	3.9486	3.6189
H11	2.2864	2.4156	1.9592	4.0347	3.1846	4.7749	3.4303	3.7994	4.8521	4.2408		0.9597	2.9177	3.5211
O12	2.0880	2.0955	1.4303	3.2988	2.3440	3.8324	2.5375	2.8904	4.1287	3.5056	0.9597		2.1484	2.7012
H13	2.6931	3.3996	2.3773	2.7847	1.9106	3.0947	2.6049	2.7155	4.5962	3.9486	2.9177	2.1484		0.9651
O14	2.6706	3.3481	2.4028	2.0329	1.4171	2.5985	2.6803	2.4060	4.3314	3.6189	3.5211	2.7012	0.9651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.012	H1	C3	C5	108.869
H1	C3	O12	110.756	H2	C3	C5	110.137
H2	C3	O12	111.493	C3	C5	H4	109.084
C3	C5	C8	111.560	C3	C5	O14	110.051
C3	O12	H11	108.509	H4	C5	C8	108.589
H4	C5	O14	107.397	C5	C3	O12	105.456
C5	C8	H6	107.942	C5	C8	H7	109.041
C5	C8	O10	107.050	C5	O14	H13	105.062
H6	C8	H7	108.941	H6	C8	O10	112.079
H7	C8	O10	111.668	C8	C5	O14	110.051
C8	O10	H9	108.039

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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