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	hartrees
Energy at 0K	-69.688228
Energy at 298.15K	-69.698253
Nuclear repulsion energy	151.462264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3807	3691	24.56
2	A	3794	3678	14.41
3	A	3736	3621	33.11
4	A	3066	2973	43.60
5	A	3066	2972	71.76
6	A	3040	2947	35.30
7	A	3006	2914	44.23
8	A	2998	2907	67.16
9	A	1524	1478	6.88
10	A	1511	1465	10.62
11	A	1455	1411	0.33
12	A	1447	1403	34.53
13	A	1420	1377	33.78
14	A	1367	1326	7.65
15	A	1317	1277	60.78
16	A	1273	1234	17.33
17	A	1237	1199	20.20
18	A	1218	1181	0.77
19	A	1185	1148	39.04
20	A	1128	1094	17.91
21	A	1089	1056	92.74
22	A	1049	1017	164.54
23	A	1044	1012	4.51
24	A	980	950	21.75
25	A	934	906	8.35
26	A	811	786	15.18
27	A	638	619	32.95
28	A	472	457	8.79
29	A	456	442	132.94
30	A	395	383	3.02
31	A	268	260	2.96
32	A	247	240	27.13
33	A	224	217	122.92
34	A	214	208	82.96
35	A	154	149	31.50
36	A	92	90	2.93

Atom	x (Å)	y (Å)	z (Å)
H1	-1.623	-0.523	1.429
H2	-0.231	-1.552	0.941
C3	-0.865	-0.704	0.651
H4	0.372	0.862	1.459
C5	-0.010	0.559	0.475
H6	1.705	1.298	-0.598
H7	0.840	-0.026	-1.439
C8	1.193	0.333	-0.460
H9	2.813	-0.786	-0.422
O10	2.059	-0.636	0.168
H11	-2.177	-1.634	-0.505
O12	-1.506	-0.946	-0.627
H13	-1.396	1.249	-0.690
O14	-0.815	1.642	-0.014

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7990	1.1009	2.4285	2.1632	4.3007	3.8127	3.4972	4.8141	3.8938	2.2982	2.1021	2.7714	2.7243
H2	1.7990		1.0986	2.5414	2.1730	3.7733	3.0236	2.7469	3.4220	2.5848	2.4266	2.1107	3.4450	3.3848
C3	1.1009	1.0986		2.1532	1.5351	3.4890	2.7812	2.5587	3.8327	2.9649	1.9804	1.4499	2.4279	2.4389
H4	2.4285	2.5414	2.1532		1.0980	2.4896	3.0669	2.1532	3.4951	2.5994	4.0725	3.3388	2.8092	2.0464
C5	2.1632	2.1730	1.5351	1.0980		2.1541	2.1747	1.5408	3.2537	2.4091	3.2349	2.3911	1.9374	1.4352
H6	4.3007	3.7733	3.4890	2.4896	2.1541		1.7910	1.1007	2.3669	2.1095	4.8656	3.9176	3.1020	2.6088
H7	3.8127	3.0236	2.7812	3.0669	2.1747	1.7910		1.1012	2.3464	2.1071	3.5441	2.6478	2.6804	2.7472
C8	3.4972	2.7469	2.5587	2.1532	1.5408	1.1007	1.1012		1.9693	1.4429	3.9027	2.9920	2.7557	2.4376
H9	4.8141	3.4220	3.8327	3.4951	3.2537	2.3669	2.3464	1.9693		0.9692	5.0624	4.3272	4.6827	4.3842
O10	3.8938	2.5848	2.9649	2.5994	2.4091	2.1095	2.1071	1.4429	0.9692		4.4040	3.6661	4.0278	3.6712
H11	2.2982	2.4266	1.9804	4.0725	3.2349	4.8656	3.5441	3.9027	5.0624	4.4040		0.9685	2.9933	3.5817
O12	2.1021	2.1107	1.4499	3.3388	2.3911	3.9176	2.6478	2.9920	4.3272	3.6661	0.9685		2.1993	2.7478
H13	2.7714	3.4450	2.4279	2.8092	1.9374	3.1020	2.6804	2.7557	4.6827	4.0278	2.9933	2.1993		0.9733
O14	2.7243	3.3848	2.4389	2.0464	1.4352	2.6088	2.7472	2.4376	4.3842	3.6712	3.5817	2.7478	0.9733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.753	H1	C3	C5	109.185
H1	C3	O12	110.241	H2	C3	C5	110.089
H2	C3	O12	111.080	C3	C5	H4	108.576
C3	C5	C8	112.584	C3	C5	O14	110.347
C3	O12	H11	108.295	H4	C5	C8	108.197
H4	C5	O14	107.010	C5	C3	O12	106.428
C5	C8	H6	108.114	C5	C8	H7	109.679
C5	C8	O10	107.643	C5	O14	H13	105.493
H6	C8	H7	108.866	H6	C8	O10	111.351
H7	C8	O10	111.127	C8	C5	O14	109.936
C8	O10	H9	107.839

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

using model chemistry: B3LYP/CEP-121G*

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	0.156
2	H	0.168
3	C	-0.214
4	H	0.163
5	C	0.165
6	H	0.156
7	H	0.139
8	C	-0.207
9	H	0.405
10	O	-0.571
11	H	0.413
12	O	-0.604
13	H	0.410
14	O	-0.580

	x	y	z	Total
	-0.238	-2.061	-0.651	2.175
CHELPG
AIM
ESP

	x	y	z
x	7.662	0.120	-0.042
y	0.120	6.920	-0.186
z	-0.042	-0.186	6.723

<r²>	146.504
(<r²>)^1/2	12.104

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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