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	hartrees
Energy at 0K	-343.848210
Energy at 298.15K	-343.858571
HF Energy	-342.837854
Nuclear repulsion energy	266.242805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3978	3702	37.24
2	A	3970	3694	27.01
3	A	3913	3641	42.70
4	A	3187	2965	33.45
5	A	3176	2955	62.93
6	A	3158	2939	18.46
7	A	3122	2905	31.33
8	A	3113	2897	46.39
9	A	1591	1481	6.42
10	A	1580	1470	7.75
11	A	1518	1412	1.58
12	A	1508	1403	14.09
13	A	1475	1372	55.53
14	A	1423	1324	11.05
15	A	1376	1280	51.55
16	A	1321	1229	16.17
17	A	1286	1197	19.83
18	A	1261	1174	4.86
19	A	1231	1145	45.02
20	A	1184	1102	22.53
21	A	1159	1079	104.60
22	A	1128	1050	64.75
23	A	1105	1028	67.67
24	A	1039	967	13.36
25	A	987	918	7.95
26	A	859	800	15.23
27	A	667	621	31.15
28	A	501	466	8.50
29	A	473	440	137.67
30	A	419	389	3.36
31	A	293	273	2.57
32	A	264	245	24.37
33	A	243	226	127.45
34	A	232	216	75.96
35	A	179	167	40.01
36	A	98	92	2.48

Atom	x (Å)	y (Å)	z (Å)
H1	-1.595	-0.539	1.415
H2	-0.169	-1.516	0.987
C3	-0.831	-0.716	0.652
H4	0.337	0.889	1.434
C5	-0.034	0.564	0.461
H6	1.649	1.328	-0.594
H7	0.800	0.019	-1.435
C8	1.162	0.358	-0.460
H9	2.755	-0.765	-0.432
O10	2.015	-0.598	0.153
H11	-1.987	-1.766	-0.528
O12	-1.418	-1.000	-0.614
H13	-1.410	1.177	-0.723
O14	-0.867	1.590	-0.044

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7812	1.0939	2.4030	2.1357	4.2479	3.7645	3.4523	4.7311	3.8242	2.3304	2.0880	2.7478	2.6817
H2	1.7812		1.0918	2.4984	2.1499	3.7275	3.0274	2.7163	3.3355	2.5113	2.3796	2.0959	3.4240	3.3467
C3	1.0939	1.0918		2.1331	1.5189	3.4465	2.7491	2.5218	3.7462	2.8911	1.9575	1.4248	2.4106	2.4087
H4	2.4030	2.4984	2.1331		1.0911	2.4545	3.0339	2.1325	3.4730	2.5814	4.0371	3.2932	2.7907	2.0311
C5	2.1357	2.1499	1.5189	1.0911		2.1287	2.1424	1.5235	3.2161	2.3752	3.1963	2.3486	1.9159	1.4146
H6	4.2479	3.7275	3.4465	2.4545	2.1287		1.7729	1.0936	2.3725	2.0971	4.7746	3.8507	3.0657	2.5886
H7	3.7645	3.0274	2.7491	3.0339	2.1424	1.7729		1.0942	2.3328	2.0921	3.4316	2.5755	2.5952	2.6800
C8	3.4523	2.7163	2.5218	2.1325	1.5235	1.0936	1.0942		1.9496	1.4200	3.7985	2.9195	2.7117	2.4091
H9	4.7311	3.3355	3.7462	3.4730	3.2161	2.3725	2.3328	1.9496		0.9582	4.8469	4.1835	4.6048	4.3373
O10	3.8242	2.5113	2.8911	2.5814	2.3752	2.0971	2.0921	1.4200	0.9582		4.2235	3.5403	3.9554	3.6229
H11	2.3304	2.3796	1.9575	4.0371	3.1963	4.7746	3.4316	3.7985	4.8469	4.2235		0.9579	3.0059	3.5707
O12	2.0880	2.0959	1.4248	3.2932	2.3486	3.8507	2.5755	2.9195	4.1835	3.5403	0.9579		2.1802	2.7086
H13	2.7478	3.4240	2.4106	2.7907	1.9159	3.0657	2.5952	2.7117	4.6048	3.9554	3.0059	2.1802		0.9622
O14	2.6817	3.3467	2.4087	2.0311	1.4146	2.5886	2.6800	2.4091	4.3373	3.6229	3.5707	2.7086	0.9622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.163	H1	C3	C5	108.553
H1	C3	O12	111.316	H2	C3	C5	109.790
H2	C3	O12	112.110	C3	C5	H4	108.517
C3	C5	C8	111.967	C3	C5	O14	110.336
C3	O12	H11	108.905	H4	C5	C8	108.163
H4	C5	O14	107.612	C5	C3	O12	105.804
C5	C8	H6	107.724	C5	C8	H7	108.751
C5	C8	O10	107.542	C5	O14	H13	105.858
H6	C8	H7	108.262	H6	C8	O10	112.440
H7	C8	O10	111.981	C8	C5	O14	110.109
C8	O10	H9	108.562

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

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

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