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	hartrees
Energy at 0K	-342.979927
Energy at 298.15K	-342.990388
HF Energy	-342.979927
Nuclear repulsion energy	267.108800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4194	3801	73.86
2	A	4191	3799	71.63
3	A	4149	3761	69.51
4	A	3222	2921	43.31
5	A	3217	2916	71.04
6	A	3193	2894	27.64
7	A	3165	2869	18.59
8	A	3162	2866	85.15
9	A	1649	1495	6.94
10	A	1641	1487	8.57
11	A	1596	1447	3.47
12	A	1584	1436	3.69
13	A	1544	1399	45.81
14	A	1496	1356	10.29
15	A	1423	1289	66.82
16	A	1395	1265	19.32
17	A	1355	1228	21.58
18	A	1325	1201	13.10
19	A	1284	1164	52.42
20	A	1249	1132	31.19
21	A	1214	1100	142.92
22	A	1174	1064	102.77
23	A	1155	1047	55.32
24	A	1080	978	17.58
25	A	1030	933	7.22
26	A	873	792	15.20
27	A	695	630	31.84
28	A	521	472	6.37
29	A	442	401	68.93
30	A	419	380	77.67
31	A	295	268	3.04
32	A	270	245	14.00
33	A	245	222	140.35
34	A	237	215	72.96
35	A	176	159	38.07
36	A	98	89	2.88

Atom	x (Å)	y (Å)	z (Å)
H1	-1.659	-0.455	1.372
H2	-0.305	-1.512	0.971
C3	-0.894	-0.671	0.636
H4	0.354	0.858	1.424
C5	-0.009	0.554	0.452
H6	1.743	1.238	-0.554
H7	0.873	-0.015	-1.428
C8	1.197	0.309	-0.446
H9	2.737	-0.868	-0.412
O10	2.015	-0.668	0.152
H11	-2.171	-1.628	-0.484
O12	-1.510	-0.974	-0.603
H13	-1.329	1.306	-0.722
O14	-0.755	1.633	-0.051

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7641	1.0835	2.4043	2.1416	4.2602	3.7999	3.4702	4.7619	3.8766	2.2549	2.0470	2.7560	2.6834
H2	1.7641		1.0798	2.5014	2.1507	3.7524	3.0628	2.7526	3.4026	2.6002	2.3701	2.0539	3.4436	3.3376
C3	1.0835	1.0798		2.1259	1.5226	3.4662	2.7945	2.5497	3.7838	2.9482	1.9501	1.4160	2.4382	2.4088
H4	2.4043	2.5014	2.1259		1.0821	2.4471	3.0274	2.1238	3.4682	2.5895	4.0257	3.3079	2.7646	2.0024
C5	2.1416	2.1507	1.5226	1.0821		2.1331	2.1525	1.5233	3.2107	2.3832	3.2116	2.3874	1.9197	1.4050
H6	4.2602	3.7524	3.4662	2.4471	2.1331		1.7576	1.0833	2.3327	2.0507	4.8521	3.9341	3.0773	2.5793
H7	3.7999	3.0628	2.7945	3.0274	2.1525	1.7576		1.0829	2.2875	2.0555	3.5721	2.6977	2.6626	2.6949
C8	3.4702	2.7526	2.5497	2.1238	1.5233	1.0833	1.0829		1.9384	1.4075	3.8855	2.9993	2.7293	2.3920
H9	4.7619	3.4026	3.7838	3.4682	3.2107	2.3327	2.2875	1.9384		0.9380	4.9672	4.2521	4.6207	4.3107
O10	3.8766	2.6002	2.9482	2.5895	2.3832	2.0507	2.0555	1.4075	0.9380		4.3415	3.6172	3.9800	3.6071
H11	2.2549	2.3701	1.9501	4.0257	3.2116	4.8521	3.5721	3.8855	4.9672	4.3415		0.9378	3.0622	3.5819
O12	2.0470	2.0539	1.4160	3.3079	2.3874	3.9341	2.6977	2.9993	4.2521	3.6172	0.9378		2.2906	2.7699
H13	2.7560	3.4436	2.4382	2.7646	1.9197	3.0773	2.6626	2.7293	4.6207	3.9800	3.0622	2.2906		0.9415
O14	2.6834	3.3376	2.4088	2.0024	1.4050	2.5793	2.6949	2.3920	4.3107	3.6071	3.5819	2.7699	0.9415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.267	H1	C3	C5	109.367
H1	C3	O12	109.236	H2	C3	C5	110.310
H2	C3	O12	110.031	C3	C5	H4	108.218
C3	C5	C8	113.670	C3	C5	O14	110.662
C3	O12	H11	110.232	H4	C5	C8	108.008
H4	C5	O14	106.521	C5	C3	O12	108.610
C5	C8	H6	108.661	C5	C8	H7	110.215
C5	C8	O10	108.747	C5	O14	H13	108.165
H6	C8	H7	108.463	H6	C8	O10	110.158
H7	C8	O10	110.574	C8	C5	O14	109.471
C8	O10	H9	109.852

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

using model chemistry: HF/Def2TZVPP

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	0.060
2	H	0.065
3	C	0.055
4	H	0.030
5	C	0.336
6	H	0.061
7	H	0.049
8	C	0.054
9	H	0.198
10	O	-0.424
11	H	0.199
12	O	-0.439
13	H	0.214
14	O	-0.460

	x	y	z	Total
	-0.072	-1.933	-0.643	2.038
CHELPG
AIM
ESP

	x	y	z
x	7.205	0.060	-0.010
y	0.060	6.653	-0.123
z	-0.010	-0.123	6.453

<r²>	173.000
(<r²>)^1/2	13.153

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

using model chemistry: HF/Def2TZVPP

States and conformations

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