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	hartrees
Energy at 0K	-343.791830
Energy at 298.15K	-343.802197
HF Energy	-342.809721
Nuclear repulsion energy	266.011942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3846	3608	39.71
2	A	3836	3600	28.28
3	A	3783	3550	46.28
4	A	3154	2959	29.25
5	A	3143	2949	55.64
6	A	3125	2932	18.09
7	A	3090	2899	28.74
8	A	3083	2892	42.71
9	A	1586	1489	6.56
10	A	1575	1478	8.15
11	A	1514	1421	1.35
12	A	1509	1416	22.54
13	A	1476	1385	52.96
14	A	1423	1335	7.31
15	A	1380	1295	56.85
16	A	1319	1238	16.33
17	A	1288	1208	21.33
18	A	1264	1186	1.89
19	A	1233	1157	44.69
20	A	1186	1113	23.11
21	A	1160	1089	107.32
22	A	1126	1057	66.62
23	A	1106	1038	61.89
24	A	1039	975	14.06
25	A	986	925	8.28
26	A	861	808	15.35
27	A	669	627	31.05
28	A	501	470	8.59
29	A	478	449	143.76
30	A	421	395	5.04
31	A	297	278	2.07
32	A	267	250	37.46
33	A	248	233	123.46
34	A	238	223	81.81
35	A	182	170	40.47
36	A	100	94	2.65

Atom	x (Å)	y (Å)	z (Å)
H1	-1.597	-0.538	1.419
H2	-0.167	-1.524	0.984
C3	-0.830	-0.716	0.653
H4	0.342	0.892	1.438
C5	-0.032	0.561	0.462
H6	1.649	1.330	-0.600
H7	0.796	0.010	-1.440
C8	1.160	0.356	-0.462
H9	2.763	-0.766	-0.436
O10	2.016	-0.596	0.153
H11	-1.997	-1.765	-0.530
O12	-1.421	-0.994	-0.614
H13	-1.416	1.172	-0.724
O14	-0.865	1.587	-0.043

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7905	1.0988	2.4090	2.1386	4.2547	3.7683	3.4554	4.7433	3.8291	2.3377	2.0912	2.7481	2.6817
H2	1.7905		1.0965	2.5096	2.1538	3.7349	3.0254	2.7177	3.3423	2.5134	2.3874	2.0998	3.4273	3.3499
C3	1.0988	1.0965		2.1379	1.5176	3.4492	2.7473	2.5200	3.7540	2.8921	1.9654	1.4259	2.4090	2.4060
H4	2.4090	2.5096	2.1379		1.0955	2.4600	3.0434	2.1366	3.4811	2.5820	4.0494	3.2975	2.8005	2.0330
C5	2.1386	2.1538	1.5176	1.0955		2.1318	2.1465	1.5224	3.2220	2.3732	3.2025	2.3469	1.9225	1.4148
H6	4.2547	3.7349	3.4492	2.4600	2.1318		1.7821	1.0984	2.3798	2.1005	4.7826	3.8508	3.0717	2.5878
H7	3.7683	3.0254	2.7473	3.0434	2.1465	1.7821		1.0989	2.3405	2.0959	3.4315	2.5703	2.5995	2.6833
C8	3.4554	2.7177	2.5200	2.1366	1.5224	1.0984	1.0989		1.9571	1.4210	3.8036	2.9171	2.7148	2.4068
H9	4.7433	3.3423	3.7540	3.4811	3.2220	2.3798	2.3405	1.9571		0.9657	4.8639	4.1942	4.6157	4.3424
O10	3.8291	2.5134	2.8921	2.5820	2.3732	2.1005	2.0959	1.4210	0.9657		4.2353	3.5449	3.9596	3.6207
H11	2.3377	2.3874	1.9654	4.0494	3.2025	4.7826	3.4315	3.8036	4.8639	4.2353		0.9655	2.9999	3.5714
O12	2.0912	2.0998	1.4259	3.2975	2.3469	3.8508	2.5703	2.9171	4.1942	3.5449	0.9655		2.1687	2.7017
H13	2.7481	3.4273	2.4090	2.8005	1.9225	3.0717	2.5995	2.7148	4.6157	3.9596	2.9999	2.1687		0.9697
O14	2.6817	3.3499	2.4060	2.0330	1.4148	2.5878	2.6833	2.4068	4.3424	3.6207	3.5714	2.7017	0.9697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.294	H1	C3	C5	108.590
H1	C3	O12	111.189	H2	C3	C5	109.909
H2	C3	O12	112.046	C3	C5	H4	108.726
C3	C5	C8	111.981	C3	C5	O14	110.222
C3	O12	H11	109.025	H4	C5	C8	108.297
H4	C5	O14	107.483	C5	C3	O12	105.708
C5	C8	H6	107.764	C5	C8	H7	108.871
C5	C8	O10	107.420	C5	O14	H13	105.950
H6	C8	H7	108.393	H6	C8	O10	112.335
H7	C8	O10	111.925	C8	C5	O14	109.999
C8	O10	H9	108.671

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

using model chemistry: MP3=FULL/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=FULL/6-31G*

States and conformations

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