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	hartrees
Energy at 0K	-344.725677
Energy at 298.15K	-344.735898
Nuclear repulsion energy	265.983899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3849	3706	25.84
2	A	3837	3694	15.73
3	A	3757	3617	35.03
4	A	3084	2969	55.17
5	A	3080	2965	38.06
6	A	3049	2936	38.53
7	A	3020	2907	42.82
8	A	3009	2896	59.68
9	A	1531	1474	6.60
10	A	1518	1461	10.16
11	A	1469	1414	0.84
12	A	1461	1406	38.65
13	A	1434	1380	38.21
14	A	1380	1328	3.88
15	A	1340	1290	56.03
16	A	1293	1245	18.06
17	A	1256	1210	17.74
18	A	1234	1188	1.08
19	A	1200	1155	39.28
20	A	1148	1105	29.13
21	A	1113	1071	97.33
22	A	1087	1047	96.09
23	A	1070	1030	64.93
24	A	1006	969	18.73
25	A	948	912	9.13
26	A	834	803	14.28
27	A	654	630	33.13
28	A	487	469	136.74
29	A	485	467	15.12
30	A	404	389	4.98
31	A	277	267	3.09
32	A	259	249	76.22
33	A	236	227	88.36
34	A	228	220	90.99
35	A	165	159	27.88
36	A	100	96	2.15

Atom	x (Å)	y (Å)	z (Å)
H1	-1.584	-0.550	1.431
H2	-0.188	-1.552	0.923
C3	-0.839	-0.717	0.642
H4	0.364	0.861	1.436
C5	-0.017	0.546	0.460
H6	1.666	1.304	-0.614
H7	0.815	-0.027	-1.440
C8	1.174	0.333	-0.466
H9	2.770	-0.788	-0.448
O10	2.041	-0.606	0.150
H11	-2.132	-1.653	-0.502
O12	-1.483	-0.954	-0.610
H13	-1.410	1.186	-0.689
O14	-0.834	1.592	-0.029

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7919	1.0979	2.4058	2.1449	4.2639	3.7771	3.4621	4.7484	3.8453	2.2921	2.0827	2.7455	2.6982
H2	1.7919		1.0956	2.5286	2.1560	3.7359	2.9856	2.7093	3.3491	2.5421	2.4130	2.0937	3.4042	3.3478
C3	1.0979	1.0956		2.1381	1.5184	3.4550	2.7465	2.5267	3.7711	2.9242	1.9638	1.4272	2.3912	2.4043
H4	2.4058	2.5286	2.1381		1.0948	2.4687	3.0435	2.1338	3.4730	2.5732	4.0388	3.3007	2.7876	2.0287
C5	2.1449	2.1560	1.5184	1.0948		2.1353	2.1513	1.5236	3.2210	2.3795	3.1993	2.3545	1.9152	1.4136
H6	4.2639	3.7359	3.4550	2.4687	2.1353		1.7825	1.0980	2.3712	2.0911	4.8146	3.8747	3.0790	2.5836
H7	3.7771	2.9856	2.7465	3.0435	2.1513	1.7825		1.0987	2.3206	2.0894	3.4938	2.6128	2.6425	2.7073
C8	3.4621	2.7093	2.5267	2.1338	1.5236	1.0980	1.0987		1.9506	1.4190	3.8574	2.9561	2.7302	2.4099
H9	4.7484	3.3491	3.7711	3.4730	3.2210	2.3712	2.3206	1.9506		0.9604	4.9786	4.2593	4.6289	4.3393
O10	3.8453	2.5421	2.9242	2.5732	2.3795	2.0911	2.0894	1.4190	0.9604		4.3519	3.6217	3.9781	3.6235
H11	2.2921	2.4130	1.9638	4.0388	3.1993	4.8146	3.4938	3.8574	4.9786	4.3519		0.9598	2.9348	3.5266
O12	2.0827	2.0937	1.4272	3.3007	2.3545	3.8747	2.6128	2.9561	4.2593	3.6217	0.9598		2.1426	2.6909
H13	2.7455	3.4042	2.3912	2.7876	1.9152	3.0790	2.6425	2.7302	4.6289	3.9781	2.9348	2.1426		0.9658
O14	2.6982	3.3478	2.4043	2.0287	1.4136	2.5836	2.7073	2.4099	4.3393	3.6235	3.5266	2.6909	0.9658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.551	H1	C3	C5	109.072
H1	C3	O12	110.464	H2	C3	C5	110.082
H2	C3	O12	111.505	C3	C5	H4	108.720
C3	C5	C8	112.318	C3	C5	O14	110.124
C3	O12	H11	109.144	H4	C5	C8	108.041
H4	C5	O14	107.269	C5	C3	O12	106.093
C5	C8	H6	107.975	C5	C8	H7	109.170
C5	C8	O10	107.867	C5	O14	H13	105.654
H6	C8	H7	108.472	H6	C8	O10	111.727
H7	C8	O10	111.540	C8	C5	O14	110.205
C8	O10	H9	108.588

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

using model chemistry: B3PW91/6-311G*

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	0.208
2	H	0.228
3	C	-0.235
4	H	0.226
5	C	-0.078
6	H	0.210
7	H	0.200
8	C	-0.199
9	H	0.397
10	O	-0.586
11	H	0.407
12	O	-0.606
13	H	0.399
14	O	-0.572

	x	y	z	Total
	-0.268	-2.222	-0.766	2.366
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	173.263
(<r²>)^1/2	13.163

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

using model chemistry: B3PW91/6-311G*

States and conformations

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