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	hartrees
Energy at 0K	-342.961943
Energy at 298.15K	-342.972420
Nuclear repulsion energy	267.187948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4209	3824	75.38
2	A	4207	3822	76.05
3	A	4161	3781	70.62
4	A	3217	2923	40.36
5	A	3211	2917	68.96
6	A	3188	2897	24.60
7	A	3160	2872	15.92
8	A	3158	2869	83.71
9	A	1649	1498	7.09
10	A	1640	1490	9.03
11	A	1595	1449	3.97
12	A	1582	1438	3.61
13	A	1543	1402	44.12
14	A	1495	1358	9.67
15	A	1420	1290	63.98
16	A	1395	1267	20.09
17	A	1355	1231	21.60
18	A	1324	1203	13.59
19	A	1283	1166	51.42
20	A	1249	1135	35.27
21	A	1215	1104	143.55
22	A	1176	1069	104.38
23	A	1155	1049	50.32
24	A	1079	981	17.35
25	A	1029	935	7.05
26	A	873	793	14.97
27	A	695	632	31.41
28	A	522	474	6.30
29	A	444	403	79.22
30	A	423	384	65.75
31	A	295	268	3.62
32	A	270	245	14.07
33	A	245	223	140.65
34	A	236	214	73.99
35	A	176	160	37.99
36	A	99	90	2.91

Atom	x (Å)	y (Å)	z (Å)
H1	-1.653	-0.452	1.374
H2	-0.280	-1.498	0.997
C3	-0.887	-0.675	0.638
H4	0.347	0.856	1.422
C5	-0.020	0.557	0.448
H6	1.705	1.253	-0.577
H7	0.847	-0.027	-1.429
C8	1.182	0.311	-0.453
H9	2.747	-0.833	-0.383
O10	2.003	-0.647	0.157
H11	-2.072	-1.703	-0.516
O12	-1.475	-0.984	-0.601
H13	-1.321	1.313	-0.749
O14	-0.774	1.623	-0.048

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7662	1.0856	2.3903	2.1304	4.2415	3.7792	3.4573	4.7533	3.8584	2.3048	2.0531	2.7804	2.6644
H2	1.7662		1.0829	2.4732	2.1421	3.7397	3.0520	2.7403	3.3930	2.5777	2.3538	2.0606	3.4683	3.3278
C3	1.0856	1.0829		2.1175	1.5179	3.4515	2.7741	2.5378	3.7780	2.9300	1.9473	1.4061	2.4626	2.4012
H4	2.3903	2.4732	2.1175		1.0833	2.4498	3.0264	2.1239	3.4466	2.5703	4.0197	3.2868	2.7756	2.0018
C5	2.1304	2.1421	1.5179	1.0833		2.1249	2.1485	1.5224	3.2069	2.3727	3.2005	2.3647	1.9226	1.3971
H6	4.2415	3.7397	3.4515	2.4498	2.1249		1.7606	1.0849	2.3399	2.0583	4.7964	3.8885	3.0316	2.5624
H7	3.7792	3.0520	2.7741	3.0264	2.1485	1.7606		1.0855	2.3138	2.0578	3.4869	2.6444	2.6375	2.6939
C8	3.4573	2.7403	2.5378	2.1239	1.5224	1.0849	1.0855		1.9404	1.4015	3.8267	2.9594	2.7118	2.3898
H9	4.7533	3.3930	3.7780	3.4466	3.2069	2.3399	2.3138	1.9404		0.9380	4.8986	4.2310	4.6140	4.3067
O10	3.8584	2.5777	2.9300	2.5703	2.3727	2.0583	2.0578	1.4015	0.9380		4.2631	3.5763	3.9637	3.5930
H11	2.3048	2.3538	1.9473	4.0197	3.2005	4.7964	3.4869	3.8267	4.8986	4.2631		0.9379	3.1164	3.6004
O12	2.0531	2.0606	1.4061	3.2868	2.3647	3.8885	2.6444	2.9594	4.2310	3.5763	0.9379		2.3066	2.7555
H13	2.7804	3.4683	2.4626	2.7756	1.9226	3.0316	2.6375	2.7118	4.6140	3.9637	3.1164	2.3066		0.9412
O14	2.6644	3.3278	2.4012	2.0018	1.3971	2.5624	2.6939	2.3898	4.3067	3.5930	3.6004	2.7555	0.9412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.075	H1	C3	C5	108.687
H1	C3	O12	110.304	H2	C3	C5	109.763
H2	C3	O12	111.095	C3	C5	H4	107.813
C3	C5	C8	113.171	C3	C5	O14	110.848
C3	O12	H11	110.760	H4	C5	C8	108.012
H4	C5	O14	106.935	C5	C3	O12	107.878
C5	C8	H6	107.997	C5	C8	H7	109.809
C5	C8	O10	108.412	C5	O14	H13	109.053
H6	C8	H7	108.427	H6	C8	O10	111.114
H7	C8	O10	111.030	C8	C5	O14	109.808
C8	O10	H9	110.512

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.112
2	H	0.136
3	C	0.240
4	H	0.115
5	C	0.595
6	H	0.113
7	H	0.128
8	C	0.230
9	H	0.198
10	O	-0.733
11	H	0.204
12	O	-0.759
13	H	0.238
14	O	-0.814

	x	y	z	Total
	-0.073	-1.925	-0.625	2.026
CHELPG
AIM
ESP

	x	y	z
x	7.489	0.017	0.007
y	0.017	6.944	-0.124
z	0.007	-0.124	6.683

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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