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	hartrees
Energy at 0K	-343.760860
Energy at 298.15K	-343.771220
HF Energy	-342.808561
Nuclear repulsion energy	266.179446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3795	3576	44.38
2	A	3788	3569	31.84
3	A	3723	3508	53.77
4	A	3163	2980	27.68
5	A	3149	2967	55.42
6	A	3133	2952	13.09
7	A	3092	2913	32.12
8	A	3084	2906	39.42
9	A	1584	1493	6.54
10	A	1572	1481	8.03
11	A	1500	1413	0.48
12	A	1492	1405	19.18
13	A	1461	1377	47.62
14	A	1414	1332	10.24
15	A	1364	1285	53.45
16	A	1313	1237	14.42
17	A	1274	1201	16.32
18	A	1253	1181	1.32
19	A	1221	1151	36.60
20	A	1172	1104	17.87
21	A	1142	1076	94.90
22	A	1103	1039	77.52
23	A	1091	1028	74.24
24	A	1027	968	17.44
25	A	979	923	9.82
26	A	859	810	17.46
27	A	665	626	30.49
28	A	498	469	9.03
29	A	492	464	138.16
30	A	419	395	6.01
31	A	298	280	1.93
32	A	265	250	38.80
33	A	249	235	119.22
34	A	239	225	78.50
35	A	183	173	42.74
36	A	101	95	2.94

Atom	x (Å)	y (Å)	z (Å)
H1	-1.600	-0.548	1.413
H2	-0.162	-1.528	0.986
C3	-0.821	-0.718	0.659
H4	0.339	0.904	1.438
C5	-0.031	0.561	0.466
H6	1.652	1.334	-0.597
H7	0.795	0.018	-1.439
C8	1.156	0.365	-0.462
H9	2.760	-0.754	-0.451
O10	2.018	-0.593	0.153
H11	-2.035	-1.733	-0.512
O12	-1.408	-1.000	-0.621
H13	-1.428	1.133	-0.714
O14	-0.878	1.584	-0.045

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7919	1.0973	2.4230	2.1421	4.2614	3.7662	3.4560	4.7463	3.8309	2.3010	2.0917	2.7167	2.6817
H2	1.7919		1.0948	2.5245	2.1568	3.7404	3.0303	2.7236	3.3470	2.5138	2.4066	2.1006	3.4027	3.3557
C3	1.0973	1.0948		2.1410	1.5152	3.4501	2.7476	2.5171	3.7494	2.8861	1.9681	1.4355	2.3832	2.4072
H4	2.4230	2.5245	2.1410		1.0949	2.4598	3.0444	2.1375	3.4900	2.5902	4.0485	3.3039	2.7942	2.0355
C5	2.1421	2.1568	1.5152	1.0949		2.1357	2.1459	1.5193	3.2187	2.3718	3.1990	2.3481	1.9169	1.4235
H6	4.2614	3.7404	3.4501	2.4598	2.1357		1.7822	1.0973	2.3689	2.1003	4.7966	3.8486	3.0891	2.6018
H7	3.7662	3.0303	2.7476	3.0444	2.1459	1.7822		1.0973	2.3313	2.0984	3.4539	2.5604	2.5908	2.6820
C8	3.4560	2.7236	2.5171	2.1375	1.5193	1.0973	1.0973		1.9564	1.4283	3.8187	2.9085	2.7076	2.4075
H9	4.7463	3.3470	3.7494	3.4900	3.2187	2.3689	2.3313	1.9564		0.9708	4.8944	4.1789	4.6019	4.3439
O10	3.8309	2.5138	2.8861	2.5902	2.3718	2.1003	2.0984	1.4283	0.9708		4.2621	3.5356	3.9508	3.6283
H11	2.3010	2.4066	1.9681	4.0485	3.1990	4.7966	3.4539	3.8187	4.8944	4.2621		0.9707	2.9366	3.5431
O12	2.0917	2.1006	1.4355	3.3039	2.3481	3.8486	2.5604	2.9085	4.1789	3.5356	0.9707		2.1354	2.6993
H13	2.7167	3.4027	2.3832	2.7942	1.9169	3.0891	2.5908	2.7076	4.6019	3.9508	2.9366	2.1354		0.9760
O14	2.6817	3.3557	2.4072	2.0355	1.4235	2.6018	2.6820	2.4075	4.3439	3.6283	3.5431	2.6993	0.9760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.651	H1	C3	C5	109.104
H1	C3	O12	110.639	H2	C3	C5	110.411
H2	C3	O12	111.522	C3	C5	H4	109.160
C3	C5	C8	112.092	C3	C5	O14	109.959
C3	O12	H11	108.200	H4	C5	C8	108.608
H4	C5	O14	107.134	C5	C3	O12	105.424
C5	C8	H6	108.331	C5	C8	H7	109.131
C5	C8	O10	107.111	C5	O14	H13	104.496
H6	C8	H7	108.608	H6	C8	O10	111.862
H7	C8	O10	111.707	C8	C5	O14	109.750
C8	O10	H9	107.742

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

using model chemistry: MP2=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: MP2=FULL/6-31G*

States and conformations

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