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	hartrees
Energy at 0K	-342.753324
Energy at 298.15K	-342.763808
Nuclear repulsion energy	264.404327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4086	3677	48.81
2	A	4080	3671	36.39
3	A	4038	3634	61.51
4	A	3329	2995	70.43
5	A	3327	2994	34.93
6	A	3301	2971	29.49
7	A	3251	2926	23.21
8	A	3248	2922	100.87
9	A	1671	1504	7.02
10	A	1661	1495	8.71
11	A	1590	1431	0.44
12	A	1572	1414	1.10
13	A	1544	1390	22.88
14	A	1501	1350	24.60
15	A	1405	1265	68.14
16	A	1399	1259	30.03
17	A	1337	1203	16.99
18	A	1313	1182	2.83
19	A	1255	1129	18.36
20	A	1245	1120	42.17
21	A	1193	1074	168.12
22	A	1134	1020	145.72
23	A	1120	1008	56.24
24	A	1064	958	27.64
25	A	1033	929	17.53
26	A	886	797	25.53
27	A	693	623	40.97
28	A	514	463	13.89
29	A	493	444	256.09
30	A	428	386	13.94
31	A	293	263	33.25
32	A	283	254	196.23
33	A	266	240	36.93
34	A	243	218	137.16
35	A	164	147	48.28
36	A	97	87	1.94

Atom	x (Å)	y (Å)	z (Å)
H1	-1.568	-0.575	1.435
H2	-0.171	-1.543	0.934
C3	-0.824	-0.727	0.664
H4	0.355	0.884	1.421
C5	-0.018	0.550	0.466
H6	1.667	1.312	-0.604
H7	0.823	0.009	-1.446
C8	1.162	0.362	-0.481
H9	2.848	-0.758	-0.342
O10	2.038	-0.606	0.134
H11	-1.979	-1.795	-0.630
O12	-1.481	-0.985	-0.601
H13	-1.466	1.283	-0.697
O14	-0.861	1.601	-0.028

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7725	1.0828	2.4140	2.1471	4.2643	3.7894	3.4654	4.7641	3.8338	2.4341	2.0790	2.8302	2.7161
H2	1.7725		1.0796	2.5305	2.1497	3.7271	3.0095	2.7221	3.3700	2.5286	2.4039	2.0933	3.5106	3.3594
C3	1.0828	1.0796		2.1343	1.5225	3.4590	2.7753	2.5381	3.8071	2.9125	2.0376	1.4486	2.5108	2.4285
H4	2.4140	2.5305	2.1343		1.0781	2.4502	3.0340	2.1314	3.4669	2.5904	4.1026	3.3091	2.8211	2.0235
C5	2.1471	2.1497	1.5225	1.0781		2.1358	2.1574	1.5246	3.2516	2.3813	3.2477	2.3738	1.9969	1.4358
H6	4.2643	3.7271	3.4590	2.4502	2.1358		1.7668	1.0822	2.3974	2.0887	4.7901	3.8965	3.1338	2.6086
H7	3.7894	3.0095	2.7753	3.0340	2.1574	1.7668		1.0823	2.4305	2.0858	3.4301	2.6469	2.7246	2.7166
C8	3.4654	2.7221	2.5381	2.1314	1.5246	1.0822	1.0823		2.0285	1.4433	3.8137	2.9691	2.7932	2.4154
H9	4.7641	3.3700	3.8071	3.4669	3.2516	2.3974	2.4305	2.0285		0.9518	4.9453	4.3422	4.7853	4.4067
O10	3.8338	2.5286	2.9125	2.5904	2.3813	2.0887	2.0858	1.4433	0.9518		4.2577	3.6140	4.0664	3.6473
H11	2.4341	2.4039	2.0376	4.1026	3.2477	4.7901	3.4301	3.8137	4.9453	4.2577		0.9514	3.1219	3.6253
O12	2.0790	2.0933	1.4486	3.3091	2.3738	3.8965	2.6469	2.9691	4.3422	3.6140	0.9514		2.2707	2.7199
H13	2.8302	3.5106	2.5108	2.8211	1.9969	3.1338	2.7246	2.7932	4.7853	4.0664	3.1219	2.2707		0.9550
O14	2.7161	3.3594	2.4285	2.0235	1.4358	2.6086	2.7166	2.4154	4.4067	3.6473	3.6253	2.7199	0.9550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.108	H1	C3	C5	109.848
H1	C3	O12	109.577	H2	C3	C5	110.253
H2	C3	O12	110.942	C3	C5	H4	109.116
C3	C5	C8	112.805	C3	C5	O14	110.317
C3	O12	H11	114.613	H4	C5	C8	108.740
H4	C5	O14	106.332	C5	C3	O12	106.034
C5	C8	H6	108.844	C5	C8	H7	110.550
C5	C8	O10	106.677	C5	O14	H13	111.702
H6	C8	H7	109.417	H6	C8	O10	110.778
H7	C8	O10	110.534	C8	C5	O14	109.312
C8	O10	H9	114.186

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

using model chemistry: HF/LANL2DZ

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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Number	Element	Mulliken
1	H	0.178
2	H	0.206
3	C	-0.154
4	H	0.198
5	C	0.146
6	H	0.184
7	H	0.180
8	C	-0.145
9	H	0.401
10	O	-0.665
11	H	0.409
12	O	-0.688
13	H	0.415
14	O	-0.665

	x	y	z	Total
	0.331	-2.615	-0.770	2.746
CHELPG
AIM
ESP

	x	y	z
x	6.011	-0.011	0.208
y	-0.011	5.488	-0.093
z	0.208	-0.093	5.243

<r²>	175.347
(<r²>)^1/2	13.242

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

using model chemistry: HF/LANL2DZ

States and conformations

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