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	hartrees
Energy at 0K	-344.611961
Energy at 298.15K	-344.603446
HF Energy	-344.805803
Nuclear repulsion energy	265.167605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3849	3715	35.57
2	A	3840	3705	24.61
3	A	3767	3636	44.06
4	A	3058	2951	37.21
5	A	3057	2950	53.43
6	A	3029	2923	32.12
7	A	3004	2899	33.59
8	A	2992	2887	49.30
9	A	1519	1466	6.96
10	A	1507	1454	10.96
11	A	1456	1405	1.18
12	A	1446	1395	37.20
13	A	1425	1375	35.81
14	A	1368	1320	6.92
15	A	1328	1282	43.20
16	A	1276	1231	19.19
17	A	1245	1201	12.24
18	A	1221	1178	0.54
19	A	1196	1154	31.81
20	A	1140	1100	23.65
21	A	1098	1060	66.22
22	A	1076	1039	87.39
23	A	1061	1024	87.01
24	A	994	959	17.21
25	A	941	908	8.49
26	A	822	793	12.22
27	A	649	626	24.41
28	A	481	465	6.37
29	A	459	443	102.03
30	A	400	386	4.15
31	A	279	269	3.98
32	A	253	244	12.07
33	A	222	214	105.69
34	A	214	206	70.34
35	A	162	156	23.22
36	A	96	93	2.71

Atom	x (Å)	y (Å)	z (Å)
H1	-1.588	-0.560	1.436
H2	-0.191	-1.554	0.921
C3	-0.846	-0.720	0.641
H4	0.367	0.856	1.440
C5	-0.017	0.549	0.461
H6	1.670	1.298	-0.634
H7	0.816	-0.041	-1.441
C8	1.179	0.328	-0.470
H9	2.761	-0.813	-0.456
O10	2.048	-0.607	0.155
H11	-2.155	-1.640	-0.494
O12	-1.491	-0.956	-0.612
H13	-1.414	1.193	-0.677
O14	-0.828	1.603	-0.028

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7904	1.0987	2.4138	2.1560	4.2836	3.7844	3.4754	4.7491	3.8553	2.2833	2.0884	2.7508	2.7202
H2	1.7904		1.0972	2.5283	2.1606	3.7440	2.9804	2.7125	3.3407	2.5490	2.4221	2.0975	3.4059	3.3581
C3	1.0987	1.0972		2.1438	1.5270	3.4685	2.7492	2.5372	3.7714	2.9371	1.9615	1.4292	2.3919	2.4179
H4	2.4138	2.5283	2.1438		1.0962	2.4889	3.0506	2.1423	3.4803	2.5732	4.0416	3.3092	2.7874	2.0349
C5	2.1560	2.1606	1.5270	1.0962		2.1459	2.1579	1.5319	3.2267	2.3868	3.2056	2.3644	1.9134	1.4164
H6	4.2836	3.7440	3.4685	2.4889	2.1459		1.7814	1.0992	2.3822	2.0965	4.8253	3.8827	3.0867	2.5882
H7	3.7844	2.9804	2.7492	3.0506	2.1579	1.7814		1.0998	2.3123	2.0940	3.5043	2.6166	2.6609	2.7201
C8	3.4754	2.7125	2.5372	2.1423	1.5319	1.0992	1.0998		1.9501	1.4218	3.8719	2.9665	2.7419	2.4183
H9	4.7491	3.3407	3.7714	3.4803	3.2267	2.3822	2.3123	1.9501		0.9609	4.9849	4.2571	4.6372	4.3469
O10	3.8553	2.5490	2.9371	2.5732	2.3868	2.0965	2.0940	1.4218	0.9609		4.3763	3.6381	3.9904	3.6318
H11	2.2833	2.4221	1.9615	4.0416	3.2056	4.8253	3.5043	3.8719	4.9849	4.3763		0.9605	2.9344	3.5354
O12	2.0884	2.0975	1.4292	3.3092	2.3644	3.8827	2.6166	2.9665	4.2571	3.6381	0.9605		2.1518	2.7078
H13	2.7508	3.4059	2.3919	2.7874	1.9134	3.0867	2.6609	2.7419	4.6372	3.9904	2.9344	2.1518		0.9662
O14	2.7202	3.3581	2.4179	2.0349	1.4164	2.5882	2.7201	2.4183	4.3469	3.6318	3.5354	2.7078	0.9662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.029	H1	C3	C5	108.686
H1	C3	O12	111.136	H2	C3	C5	109.691
H2	C3	O12	112.028	C3	C5	H4	108.282
C3	C5	C8	112.204	C3	C5	O14	110.615
C3	O12	H11	109.238	H4	C5	C8	107.962
H4	C5	O14	107.295	C5	C3	O12	106.187
C5	C8	H6	107.791	C5	C8	H7	108.783
C5	C8	O10	108.020	C5	O14	H13	106.021
H6	C8	H7	108.087	H6	C8	O10	112.173
H7	C8	O10	111.861	C8	C5	O14	110.301
C8	O10	H9	108.931

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

using model chemistry: G4

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	0.094
2	H	0.114
3	C	-0.104
4	H	0.091
5	C	0.141
6	H	0.094
7	H	0.096
8	C	-0.096
9	H	0.290
10	O	-0.424
11	H	0.295
12	O	-0.436
13	H	0.289
14	O	-0.444

	x	y	z	Total
	-0.313	-1.998	-0.666	2.129
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>	174.161
(<r²>)^1/2	13.197

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

using model chemistry: G4

States and conformations

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