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	hartrees
Energy at 0K	-343.900112
Energy at 298.15K	-343.910361
HF Energy	-342.852560
Nuclear repulsion energy	265.917641

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3978	3706	51.20
2	A	3970	3699	41.26
3	A	3909	3641	51.65
4	A	3194	2976	23.00
5	A	3183	2966	50.21
6	A	3167	2950	13.17
7	A	3129	2915	28.23
8	A	3122	2908	45.83
9	A	1580	1472	7.16
10	A	1570	1463	8.62
11	A	1505	1402	0.91
12	A	1496	1393	8.38
13	A	1458	1359	36.12
14	A	1413	1317	14.30
15	A	1354	1261	44.67
16	A	1317	1227	14.75
17	A	1276	1189	14.31
18	A	1251	1165	6.10
19	A	1219	1136	33.57
20	A	1176	1096	28.48
21	A	1149	1071	107.21
22	A	1112	1036	91.73
23	A	1094	1019	53.60
24	A	1030	959	16.59
25	A	981	914	8.13
26	A	854	796	17.11
27	A	662	616	31.54
28	A	497	463	7.81
29	A	451	421	144.08
30	A	417	388	1.42
31	A	287	267	5.65
32	A	259	242	10.09
33	A	240	224	144.15
34	A	218	203	68.25
35	A	163	152	60.63
36	A	93	87	4.41

Atom	x (Å)	y (Å)	z (Å)
H1	-1.602	-0.527	1.410
H2	-0.177	-1.512	0.990
C3	-0.836	-0.710	0.654
H4	0.338	0.890	1.430
C5	-0.033	0.564	0.458
H6	1.657	1.320	-0.591
H7	0.811	0.009	-1.438
C8	1.163	0.354	-0.462
H9	2.767	-0.778	-0.416
O10	2.017	-0.602	0.153
H11	-2.002	-1.771	-0.531
O12	-1.426	-1.009	-0.610
H13	-1.418	1.218	-0.730
O14	-0.859	1.599	-0.045

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7826	1.0923	2.4023	2.1351	4.2471	3.7711	3.4541	4.7428	3.8320	2.3396	2.0844	2.7672	2.6817
H2	1.7826		1.0903	2.4952	2.1479	3.7259	3.0307	2.7184	3.3448	2.5183	2.3901	2.0911	3.4570	3.3492
C3	1.0923	1.0903		2.1304	1.5187	3.4474	2.7577	2.5250	3.7592	2.8981	1.9722	1.4269	2.4440	2.4135
H4	2.4023	2.4952	2.1304		1.0900	2.4514	3.0366	2.1326	3.4777	2.5835	4.0494	3.2981	2.8028	2.0277
C5	2.1351	2.1479	1.5187	1.0900		2.1280	2.1479	1.5239	3.2264	2.3781	3.2103	2.3570	1.9383	1.4168
H6	4.2471	3.7259	3.4474	2.4514	2.1280		1.7745	1.0918	2.3800	2.0920	4.7901	3.8637	3.0801	2.5898
H7	3.7711	3.0307	2.7577	3.0366	2.1479	1.7745		1.0929	2.3432	2.0879	3.4506	2.5934	2.6327	2.6938
C8	3.4541	2.7184	2.5250	2.1326	1.5239	1.0918	1.0929		1.9642	1.4222	3.8134	2.9299	2.7352	2.4112
H9	4.7428	3.3448	3.7592	3.4777	3.2264	2.3800	2.3432	1.9642		0.9586	4.8734	4.2040	4.6478	4.3523
O10	3.8320	2.5183	2.8981	2.5835	2.3781	2.0920	2.0879	1.4222	0.9586		4.2414	3.5497	3.9866	3.6273
H11	2.3396	2.3901	1.9722	4.0494	3.2103	4.7901	3.4506	3.8134	4.8734	4.2414		0.9583	3.0514	3.5916
O12	2.0844	2.0911	1.4269	3.2981	2.3570	3.8637	2.5934	2.9299	4.2040	3.5497	0.9583		2.2304	2.7287
H13	2.7672	3.4570	2.4440	2.8028	1.9383	3.0801	2.6327	2.7352	4.6478	3.9866	3.0514	2.2304		0.9629
O14	2.6817	3.3492	2.4135	2.0277	1.4168	2.5898	2.6938	2.4112	4.3523	3.6273	3.5916	2.7287	0.9629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.519	H1	C3	C5	108.618
H1	C3	O12	110.974	H2	C3	C5	109.732
H2	C3	O12	111.651	C3	C5	H4	108.384
C3	C5	C8	112.171	C3	C5	O14	110.558
C3	O12	H11	110.001	H4	C5	C8	108.202
H4	C5	O14	107.253	C5	C3	O12	106.253
C5	C8	H6	107.744	C5	C8	H7	109.228
C5	C8	O10	107.598	C5	O14	H13	107.544
H6	C8	H7	108.635	H6	C8	O10	111.971
H7	C8	O10	111.561	C8	C5	O14	110.104
C8	O10	H9	109.644

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

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

States and conformations

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