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	hartrees
Energy at 0K	-69.071389
Energy at 298.15K	-69.081624
HF Energy	-68.180762
Nuclear repulsion energy	151.680320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3624	41.63
2	A	3809	3616	30.13
3	A	3756	3566	45.81
4	A	3170	3009	31.75
5	A	3159	3000	70.31
6	A	3144	2985	10.23
7	A	3088	2931	42.50
8	A	3082	2926	57.43
9	A	1547	1468	6.35
10	A	1538	1460	8.81
11	A	1484	1409	0.46
12	A	1475	1401	14.68
13	A	1432	1360	51.80
14	A	1390	1319	11.62
15	A	1332	1265	48.81
16	A	1292	1226	12.43
17	A	1259	1195	24.10
18	A	1235	1172	3.68
19	A	1201	1141	33.26
20	A	1155	1097	12.97
21	A	1129	1072	119.81
22	A	1073	1018	134.66
23	A	1067	1013	2.40
24	A	1007	956	19.66
25	A	963	914	9.49
26	A	842	799	18.52
27	A	645	612	33.05
28	A	483	458	9.08
29	A	454	431	145.69
30	A	407	387	7.41
31	A	283	269	2.34
32	A	276	262	155.11
33	A	254	241	87.36
34	A	248	235	28.79
35	A	168	160	32.27
36	A	94	89	2.69

Atom	x (Å)	y (Å)	z (Å)
H1	-1.645	-0.524	1.408
H2	-0.185	-1.526	1.006
C3	-0.843	-0.706	0.668
H4	0.336	0.920	1.463
C5	-0.030	0.581	0.478
H6	1.709	1.336	-0.555
H7	0.826	0.037	-1.449
C8	1.176	0.372	-0.454
H9	2.803	-0.739	-0.395
O10	2.014	-0.629	0.169
H11	-2.032	-1.751	-0.526
O12	-1.417	-1.001	-0.635
H13	-1.412	1.217	-0.729
O14	-0.866	1.637	-0.033

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8153	1.1066	2.4519	2.1657	4.3083	3.8189	3.4965	4.8041	3.8643	2.3227	2.1101	2.7668	2.7113
H2	1.8153		1.1040	2.5427	2.1775	3.7711	3.0816	2.7550	3.3932	2.5187	2.4092	2.1175	3.4705	3.3979
C3	1.1066	1.1040		2.1604	1.5337	3.4899	2.7963	2.5487	3.7977	2.9012	1.9819	1.4533	2.4447	2.4455
H4	2.4519	2.5427	2.1604		1.1039	2.4758	3.0818	2.1630	3.5055	2.6244	4.0858	3.3408	2.8200	2.0481
C5	2.1657	2.1775	1.5337	1.1039		2.1598	2.1781	1.5386	3.2455	2.3957	3.2323	2.3793	1.9427	1.4402
H6	4.3083	3.7711	3.4899	2.4758	2.1598		1.8070	1.1063	2.3519	2.1169	4.8499	3.9035	3.1283	2.6441
H7	3.8189	3.0816	2.7963	3.0818	2.1781	1.8070		1.1064	2.3711	2.1154	3.4952	2.6022	2.6308	2.7251
C8	3.4965	2.7550	2.5487	2.1630	1.5386	1.1063	1.1064		1.9718	1.4474	3.8469	2.9391	2.7362	2.4378
H9	4.8041	3.3932	3.7977	3.5055	3.2455	2.3519	2.3711	1.9718		0.9762	4.9410	4.2347	4.6593	4.3858
O10	3.8643	2.5187	2.9012	2.6244	2.3957	2.1169	2.1154	1.4474	0.9762		4.2556	3.5435	3.9948	3.6699
H11	2.3227	2.4092	1.9819	4.0858	3.2323	4.8499	3.4952	3.8469	4.9410	4.2556		0.9759	3.0386	3.6161
O12	2.1101	2.1175	1.4533	3.3408	2.3793	3.9035	2.6022	2.9391	4.2347	3.5435	0.9759		2.2199	2.7607
H13	2.7668	3.4705	2.4447	2.8200	1.9427	3.1283	2.6308	2.7362	4.6593	3.9948	3.0386	2.2199		0.9800
O14	2.7113	3.3979	2.4455	2.0481	1.4402	2.6441	2.7251	2.4378	4.3858	3.6699	3.6161	2.7607	0.9800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.405	H1	C3	C5	109.151
H1	C3	O12	110.299	H2	C3	C5	110.224
H2	C3	O12	111.063	C3	C5	H4	108.900
C3	C5	C8	112.112	C3	C5	O14	110.603
C3	O12	H11	107.726	H4	C5	C8	108.762
H4	C5	O14	106.481	C5	C3	O12	105.579
C5	C8	H6	108.380	C5	C8	H7	109.784
C5	C8	O10	106.659	C5	O14	H13	105.190
H6	C8	H7	109.500	H6	C8	O10	111.287
H7	C8	O10	111.151	C8	C5	O14	109.801
C8	O10	H9	107.290

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

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