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	hartrees
Energy at 0K	-343.770066
Energy at 298.15K	-343.780424
HF Energy	-342.809566
Nuclear repulsion energy	265.767120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3844	3608	39.32
2	A	3835	3599	28.10
3	A	3781	3549	45.74
4	A	3153	2959	29.43
5	A	3142	2949	55.49
6	A	3124	2932	18.44
7	A	3089	2899	28.85
8	A	3082	2892	42.72
9	A	1586	1489	6.44
10	A	1575	1478	8.11
11	A	1513	1420	1.63
12	A	1508	1415	22.61
13	A	1475	1384	53.18
14	A	1421	1334	7.33
15	A	1378	1294	56.76
16	A	1317	1236	16.18
17	A	1287	1208	21.90
18	A	1262	1185	1.75
19	A	1232	1156	44.51
20	A	1185	1112	22.12
21	A	1159	1088	106.54
22	A	1124	1055	67.61
23	A	1104	1037	61.01
24	A	1037	974	14.27
25	A	984	924	8.24
26	A	859	806	15.33
27	A	668	627	31.03
28	A	501	470	8.60
29	A	478	449	143.68
30	A	420	394	4.93
31	A	296	277	2.05
32	A	266	250	39.18
33	A	248	233	121.63
34	A	237	223	82.27
35	A	181	170	39.87
36	A	100	94	2.55

Atom	x (Å)	y (Å)	z (Å)
H1	-1.614	-0.531	1.409
H2	-0.186	-1.528	0.988
C3	-0.836	-0.712	0.655
H4	0.342	0.897	1.440
C5	-0.028	0.561	0.465
H6	1.669	1.323	-0.591
H7	0.808	0.013	-1.440
C8	1.165	0.356	-0.460
H9	2.758	-0.779	-0.447
O10	2.019	-0.606	0.154
H11	-2.044	-1.734	-0.513
O12	-1.427	-0.997	-0.618
H13	-1.412	1.169	-0.723
O14	-0.859	1.595	-0.046

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7916	1.0979	2.4221	2.1452	4.2683	3.7791	3.4652	4.7556	3.8447	2.3074	2.0889	2.7349	2.6850
H2	1.7916		1.0954	2.5225	2.1597	3.7497	3.0423	2.7336	3.3591	2.5314	2.3966	2.0978	3.4208	3.3575
C3	1.0979	1.0954		2.1427	1.5201	3.4599	2.7605	2.5283	3.7598	2.9014	1.9661	1.4325	2.4016	2.4108
H4	2.4221	2.5225	2.1427		1.0954	2.4630	3.0480	2.1399	3.4931	2.5934	4.0523	3.3088	2.7973	2.0337
C5	2.1452	2.1597	1.5201	1.0954		2.1389	2.1512	1.5238	3.2229	2.3773	3.2069	2.3571	1.9219	1.4208
H6	4.2683	3.7497	3.4599	2.4630	2.1389		1.7827	1.0977	2.3710	2.0973	4.8096	3.8683	3.0875	2.6005
H7	3.7791	3.0423	2.7605	3.0480	2.1512	1.7827		1.0980	2.3267	2.0956	3.4702	2.5860	2.6035	2.6877
C8	3.4652	2.7336	2.5283	2.1399	1.5238	1.0977	1.0980		1.9554	1.4258	3.8298	2.9280	2.7149	2.4089
H9	4.7556	3.3591	3.7598	3.4931	3.2229	2.3710	2.3267	1.9554		0.9674	4.8956	4.1933	4.6101	4.3443
O10	3.8447	2.5314	2.9014	2.5934	2.3773	2.0973	2.0956	1.4258	0.9674		4.2688	3.5529	3.9613	3.6288
H11	2.3074	2.3966	1.9661	4.0523	3.2069	4.8096	3.4702	3.8298	4.8956	4.2688		0.9671	2.9781	3.5635
O12	2.0889	2.0978	1.4325	3.3088	2.3571	3.8683	2.5860	2.9280	4.1933	3.5529	0.9671		2.1681	2.7137
H13	2.7349	3.4208	2.4016	2.7973	1.9219	3.0875	2.6035	2.7149	4.6101	3.9613	2.9781	2.1681		0.9719
O14	2.6850	3.3575	2.4108	2.0337	1.4208	2.6005	2.6877	2.4089	4.3443	3.6288	3.5635	2.7137	0.9719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.541	H1	C3	C5	108.982
H1	C3	O12	110.591	H2	C3	C5	110.268
H2	C3	O12	111.479	C3	C5	H4	108.934
C3	C5	C8	112.327	C3	C5	O14	110.073
C3	O12	H11	108.484	H4	C5	C8	108.471
H4	C5	O14	107.142	C5	C3	O12	105.902
C5	C8	H6	108.257	C5	C8	H7	109.200
C5	C8	O10	107.370	C5	O14	H13	105.330
H6	C8	H7	108.560	H6	C8	O10	111.763
H7	C8	O10	111.607	C8	C5	O14	109.739
C8	O10	H9	108.055

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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