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	hartrees
Energy at 0K	-344.744911
Energy at 298.15K	-344.754969
Nuclear repulsion energy	261.530221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3726	3581	13.64
2	A	3707	3564	6.01
3	A	3642	3500	27.69
4	A	3139	3017	54.04
5	A	3131	3009	31.03
6	A	3108	2988	29.96
7	A	3055	2937	36.80
8	A	3049	2931	62.00
9	A	1525	1466	9.75
10	A	1516	1457	10.38
11	A	1455	1399	1.72
12	A	1432	1377	8.67
13	A	1415	1360	24.17
14	A	1379	1325	12.78
15	A	1308	1257	64.54
16	A	1281	1232	14.65
17	A	1224	1176	3.08
18	A	1217	1170	3.11
19	A	1165	1119	28.62
20	A	1139	1095	8.17
21	A	1084	1042	75.38
22	A	1030	990	102.63
23	A	1003	964	84.59
24	A	968	930	23.89
25	A	939	902	22.76
26	A	826	794	24.57
27	A	639	614	33.26
28	A	504	484	183.04
29	A	471	453	6.70
30	A	395	379	9.54
31	A	269	258	6.56
32	A	252	242	127.94
33	A	246	236	109.55
34	A	221	213	98.88
35	A	141	136	39.42
36	A	91	87	2.72

Atom	x (Å)	y (Å)	z (Å)
H1	-1.525	-0.638	1.483
H2	-0.116	-1.586	0.870
C3	-0.803	-0.756	0.662
H4	0.375	0.877	1.441
C5	-0.011	0.541	0.473
H6	1.656	1.343	-0.633
H7	0.809	-0.006	-1.465
C8	1.168	0.368	-0.495
H9	2.897	-0.698	-0.393
O10	2.077	-0.599	0.132
H11	-2.076	-1.761	-0.584
O12	-1.517	-0.960	-0.611
H13	-1.502	1.204	-0.667
O14	-0.891	1.602	-0.007

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8050	1.0991	2.4303	2.1686	4.3028	3.8121	3.4892	4.8038	3.8473	2.4163	2.1187	2.8310	2.7641
H2	1.8050		1.0965	2.5751	2.1665	3.7382	2.9668	2.7075	3.3858	2.5161	2.4468	2.1322	3.4734	3.3958
C3	1.0991	1.0965		2.1588	1.5322	3.4826	2.7723	2.5473	3.8481	2.9330	2.0459	1.4743	2.4696	2.4533
H4	2.4303	2.5751	2.1588		1.0944	2.4809	3.0672	2.1527	3.4934	2.6051	4.1314	3.3412	2.8417	2.0556
C5	2.1686	2.1665	1.5322	1.0944		2.1545	2.1739	1.5351	3.2778	2.4036	3.2689	2.3870	1.9907	1.4593
H6	4.3028	3.7382	3.4826	2.4809	2.1545		1.7969	1.0986	2.4011	2.1292	4.8543	3.9202	3.1612	2.6347
H7	3.8121	2.9668	2.7723	3.0672	2.1739	1.7969		1.0994	2.4473	2.1241	3.4898	2.6544	2.7275	2.7562
C8	3.4892	2.7075	2.5473	2.1527	1.5351	1.0986	1.0994		2.0345	1.4686	3.8814	2.9973	2.8029	2.4488
H9	4.8038	3.3858	3.8481	3.4934	3.2778	2.4011	2.4473	2.0345		0.9787	5.0892	4.4269	4.8008	4.4483
O10	3.8473	2.5161	2.9330	2.6051	2.4036	2.1292	2.1241	1.4686	0.9787		4.3724	3.6880	4.0869	3.6977
H11	2.4163	2.4468	2.0459	4.1314	3.2689	4.8543	3.4898	3.8814	5.0892	4.3724		0.9775	3.0209	3.6123
O12	2.1187	2.1322	1.4743	3.3412	2.3870	3.9202	2.6544	2.9973	4.4269	3.6880	0.9775		2.1644	2.7057
H13	2.8310	3.4734	2.4696	2.8417	1.9907	3.1612	2.7275	2.8029	4.8008	4.0869	3.0209	2.1644		0.9839
O14	2.7641	3.3958	2.4533	2.0556	1.4593	2.6347	2.7562	2.4488	4.4483	3.6977	3.6123	2.7057	0.9839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.592	H1	C3	C5	109.914
H1	C3	O12	109.976	H2	C3	C5	109.905
H2	C3	O12	111.224	C3	C5	H4	109.419
C3	C5	C8	112.293	C3	C5	O14	110.163
C3	O12	H11	111.502	H4	C5	C8	108.747
H4	C5	O14	106.330	C5	C3	O12	105.094
C5	C8	H6	108.651	C5	C8	H7	110.114
C5	C8	O10	106.282	C5	O14	H13	107.533
H6	C8	H7	109.681	H6	C8	O10	111.252
H7	C8	O10	110.789	C8	C5	O14	109.702
C8	O10	H9	110.877

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

using model chemistry: B3LYP/LANL2DZ

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	0.201
2	H	0.225
3	C	-0.303
4	H	0.213
5	C	0.016
6	H	0.206
7	H	0.202
8	C	-0.299
9	H	0.355
10	O	-0.511
11	H	0.363
12	O	-0.530
13	H	0.365
14	O	-0.504

	x	y	z	Total
	0.181	-2.502	-0.733	2.613
CHELPG
AIM
ESP

	x	y	z
x	6.761	0.055	0.156
y	0.055	6.050	-0.157
z	0.156	-0.157	5.616

<r²>	178.123
(<r²>)^1/2	13.346

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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