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	hartrees
Energy at 0K	-344.923450
Energy at 298.15K	-344.933452
Nuclear repulsion energy	264.661796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3741	49.29
2	A	3861	3734	39.58
3	A	3794	3669	48.37
4	A	3059	2958	24.50
5	A	3056	2955	48.52
6	A	3037	2937	19.24
7	A	3009	2909	25.08
8	A	3002	2903	52.01
9	A	1519	1469	7.00
10	A	1507	1458	10.22
11	A	1447	1399	1.98
12	A	1435	1388	10.19
13	A	1415	1368	31.50
14	A	1369	1324	7.37
15	A	1311	1267	46.76
16	A	1281	1239	15.52
17	A	1242	1201	10.89
18	A	1216	1176	0.97
19	A	1185	1146	29.13
20	A	1134	1097	20.58
21	A	1092	1056	73.10
22	A	1053	1018	126.62
23	A	1049	1014	67.28
24	A	984	952	25.08
25	A	938	907	8.64
26	A	815	788	14.46
27	A	645	623	26.73
28	A	480	464	5.66
29	A	426	412	114.49
30	A	402	389	1.40
31	A	269	260	4.63
32	A	248	239	1.40
33	A	209	202	123.26
34	A	198	192	66.00
35	A	150	145	40.63
36	A	92	89	3.98

Atom	x (Å)	y (Å)	z (Å)
H1	-1.622	-0.502	1.412
H2	-0.230	-1.528	0.969
C3	-0.865	-0.698	0.647
H4	0.358	0.859	1.432
C5	-0.019	0.552	0.454
H6	1.685	1.282	-0.609
H7	0.831	-0.037	-1.440
C8	1.179	0.324	-0.467
H9	2.785	-0.807	-0.421
O10	2.039	-0.628	0.156
H11	-2.127	-1.691	-0.499
O12	-1.488	-0.984	-0.610
H13	-1.388	1.261	-0.718
O14	-0.809	1.624	-0.038

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7848	1.0938	2.4031	2.1441	4.2669	3.7906	3.4723	4.7825	3.8727	2.3060	2.0823	2.7747	2.6985
H2	1.7848		1.0924	2.5018	2.1525	3.7492	3.0251	2.7341	3.3972	2.5730	2.4036	2.0904	3.4588	3.3588
C3	1.0938	1.0924		2.1302	1.5217	3.4648	2.7698	2.5422	3.8041	2.9460	1.9727	1.4320	2.4451	2.4222
H4	2.4031	2.5018	2.1302		1.0923	2.4716	3.0460	2.1374	3.4786	2.5822	4.0505	3.3128	2.7988	2.0266
C5	2.1441	2.1525	1.5217	1.0923		2.1376	2.1584	1.5283	3.2361	2.3911	3.2218	2.3765	1.9370	1.4200
H6	4.2669	3.7492	3.4648	2.4716	2.1376		1.7777	1.0935	2.3685	2.0885	4.8355	3.8993	3.0752	2.5816
H7	3.7906	3.0251	2.7698	3.0460	2.1584	1.7777		1.0943	2.3337	2.0872	3.5172	2.6392	2.6708	2.7236
C8	3.4723	2.7341	2.5422	2.1374	1.5283	1.0935	1.0943		1.9645	1.4266	3.8712	2.9735	2.7442	2.4140
H9	4.7825	3.3972	3.8041	3.4786	3.2361	2.3685	2.3337	1.9645		0.9596	4.9909	4.2806	4.6666	4.3557
O10	3.8727	2.5730	2.9460	2.5822	2.3911	2.0885	2.0872	1.4266	0.9596		4.3491	3.6271	4.0101	3.6364
H11	2.3060	2.4036	1.9727	4.0505	3.2218	4.8355	3.5172	3.8712	4.9909	4.3491		0.9593	3.0508	3.5968
O12	2.0823	2.0904	1.4320	3.3128	2.3765	3.8993	2.6392	2.9735	4.2806	3.6271	0.9593		2.2497	2.7548
H13	2.7747	3.4588	2.4451	2.7988	1.9370	3.0752	2.6708	2.7442	4.6666	4.0101	3.0508	2.2497		0.9642
O14	2.6985	3.3588	2.4222	2.0266	1.4200	2.5816	2.7236	2.4140	4.3557	3.6364	3.5968	2.7548	0.9642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.449	H1	C3	C5	109.025
H1	C3	O12	110.342	H2	C3	C5	109.772
H2	C3	O12	111.097	C3	C5	H4	108.035
C3	C5	C8	112.925	C3	C5	O14	110.805
C3	O12	H11	109.584	H4	C5	C8	108.144
H4	C5	O14	106.823	C5	C3	O12	107.107
C5	C8	H6	108.091	C5	C8	H7	109.661
C5	C8	O10	107.987	C5	O14	H13	107.115
H6	C8	H7	108.690	H6	C8	O10	111.256
H7	C8	O10	111.099	C8	C5	O14	109.871
C8	O10	H9	109.268

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

using model chemistry: B3LYP/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	0.140
2	H	0.158
3	C	0.084
4	H	0.143
5	C	0.372
6	H	0.140
7	H	0.152
8	C	0.048
9	H	0.227
10	O	-0.622
11	H	0.233
12	O	-0.652
13	H	0.265
14	O	-0.690

	x	y	z	Total
	-0.156	-1.904	-0.553	1.988
CHELPG
AIM
ESP

	x	y	z
x	8.528	0.013	-0.022
y	0.013	7.843	-0.173
z	-0.022	-0.173	7.451

<r²>	175.886
(<r²>)^1/2	13.262

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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