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	hartrees
Energy at 0K	-342.970778
Energy at 298.15K	-342.981250
Nuclear repulsion energy	267.018618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4181	3807	75.14
2	A	4178	3804	73.77
3	A	4136	3766	69.40
4	A	3220	2931	41.75
5	A	3214	2926	66.52
6	A	3191	2905	25.32
7	A	3164	2880	16.86
8	A	3161	2878	83.22
9	A	1648	1500	7.10
10	A	1640	1493	9.21
11	A	1594	1451	3.33
12	A	1582	1440	3.32
13	A	1542	1404	43.01
14	A	1496	1362	10.59
15	A	1419	1292	63.09
16	A	1395	1270	19.24
17	A	1353	1232	21.73
18	A	1324	1205	13.25
19	A	1282	1167	49.20
20	A	1247	1135	32.18
21	A	1213	1104	143.83
22	A	1173	1068	107.78
23	A	1153	1050	51.49
24	A	1078	982	18.27
25	A	1029	937	7.03
26	A	873	794	15.27
27	A	694	632	31.06
28	A	521	474	6.25
29	A	441	402	55.53
30	A	415	378	87.00
31	A	295	269	3.34
32	A	269	245	13.15
33	A	245	223	137.48
34	A	237	216	72.08
35	A	175	159	38.33
36	A	98	89	3.04

Atom	x (Å)	y (Å)	z (Å)
H1	-1.652	-0.452	1.374
H2	-0.280	-1.497	0.997
C3	-0.886	-0.675	0.639
H4	0.346	0.857	1.423
C5	-0.020	0.556	0.449
H6	1.707	1.254	-0.572
H7	0.848	-0.022	-1.429
C8	1.182	0.313	-0.452
H9	2.754	-0.824	-0.381
O10	2.004	-0.650	0.155
H11	-2.069	-1.708	-0.515
O12	-1.476	-0.986	-0.602
H13	-1.323	1.313	-0.749
O14	-0.775	1.625	-0.048

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7658	1.0851	2.3893	2.1299	4.2407	3.7805	3.4572	4.7578	3.8588	2.3062	2.0542	2.7808	2.6657
H2	1.7658		1.0825	2.4722	2.1412	3.7388	3.0553	2.7409	3.3996	2.5770	2.3521	2.0617	3.4694	3.3293
C3	1.0851	1.0825		2.1164	1.5175	3.4514	2.7765	2.5382	3.7834	2.9300	1.9484	1.4083	2.4640	2.4029
H4	2.3893	2.4722	2.1164		1.0828	2.4475	3.0256	2.1234	3.4467	2.5735	4.0204	3.2881	2.7766	2.0028
C5	2.1299	2.1412	1.5175	1.0828		2.1243	2.1480	1.5219	3.2083	2.3742	3.2022	2.3666	1.9247	1.3995
H6	4.2407	3.7388	3.4514	2.4475	2.1243		1.7602	1.0844	2.3351	2.0594	4.7995	3.8919	3.0354	2.5637
H7	3.7805	3.0553	2.7765	3.0256	2.1480	1.7602		1.0851	2.3183	2.0589	3.4912	2.6483	2.6376	2.6926
C8	3.4572	2.7409	2.5382	2.1234	1.5219	1.0844	1.0851		1.9416	1.4036	3.8283	2.9618	2.7135	2.3904
H9	4.7578	3.3996	3.7834	3.4467	3.2083	2.3351	2.3183	1.9416		0.9390	4.9051	4.2388	4.6180	4.3087
O10	3.8588	2.5770	2.9300	2.5735	2.3742	2.0594	2.0589	1.4036	0.9390		4.2608	3.5768	3.9669	3.5966
H11	2.3062	2.3521	1.9484	4.0204	3.2022	4.7995	3.4912	3.8283	4.9051	4.2608		0.9389	3.1212	3.6054
O12	2.0542	2.0617	1.4083	3.2881	2.3666	3.8919	2.6483	2.9618	4.2388	3.5768	0.9389		2.3088	2.7587
H13	2.7808	3.4694	2.4640	2.7766	1.9247	3.0354	2.6376	2.7135	4.6180	3.9669	3.1212	2.3088		0.9420
O14	2.6657	3.3293	2.4029	2.0028	1.3995	2.5637	2.6926	2.3904	4.3087	3.5966	3.6054	2.7587	0.9420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.096	H1	C3	C5	108.708
H1	C3	O12	110.272	H2	C3	C5	109.750
H2	C3	O12	111.058	C3	C5	H4	107.794
C3	C5	C8	113.255	C3	C5	O14	110.866
C3	O12	H11	110.627	H4	C5	C8	108.031
H4	C5	O14	106.884	C5	C3	O12	107.918
C5	C8	H6	108.010	C5	C8	H7	109.822
C5	C8	O10	108.429	C5	O14	H13	109.008
H6	C8	H7	108.450	H6	C8	O10	111.086
H7	C8	O10	110.994	C8	C5	O14	109.750
C8	O10	H9	110.381

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

using model chemistry: HF/aug-cc-pVTZ

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	0.282
2	H	0.347
3	C	-0.309
4	H	0.427
5	C	0.427
6	H	0.277
7	H	0.310
8	C	-0.285
9	H	0.101
10	O	-0.550
11	H	0.091
12	O	-0.528
13	H	0.158
14	O	-0.748

	x	y	z	Total
	-0.052	-1.904	-0.604	1.998
CHELPG
AIM
ESP

	x	y	z
x	7.609	0.020	0.007
y	0.020	7.054	-0.135
z	0.007	-0.135	6.800

<r²>	173.193
(<r²>)^1/2	13.160

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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