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	hartrees
Energy at 0K	-344.535778
Energy at 298.15K	-344.545620
HF Energy	-344.535778
Nuclear repulsion energy	263.830908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3753	3707	37.30
2	A	3742	3697	25.67
3	A	3647	3603	41.59
4	A	2990	2954	33.90
5	A	2987	2951	42.48
6	A	2966	2930	25.99
7	A	2941	2905	31.30
8	A	2928	2893	49.11
9	A	1462	1444	6.80
10	A	1448	1430	11.15
11	A	1395	1378	0.31
12	A	1390	1373	30.87
13	A	1365	1349	26.01
14	A	1318	1302	5.66
15	A	1276	1261	37.49
16	A	1234	1219	14.53
17	A	1203	1189	8.72
18	A	1175	1161	0.58
19	A	1156	1142	21.95
20	A	1093	1080	22.70
21	A	1059	1046	58.41
22	A	1025	1013	91.03
23	A	1017	1005	94.25
24	A	956	945	24.74
25	A	906	895	8.99
26	A	803	794	13.95
27	A	628	621	25.22
28	A	466	460	5.44
29	A	438	433	102.36
30	A	388	383	1.57
31	A	260	257	4.31
32	A	240	237	3.83
33	A	204	202	98.25
34	A	187	185	74.01
35	A	147	145	30.34
36	A	88	87	3.72

Atom	x (Å)	y (Å)	z (Å)
H1	-1.618	-0.516	1.427
H2	-0.219	-1.546	0.959
C3	-0.861	-0.707	0.648
H4	0.360	0.869	1.443
C5	-0.018	0.554	0.458
H6	1.696	1.299	-0.603
H7	0.832	-0.022	-1.447
C8	1.188	0.329	-0.463
H9	2.790	-0.813	-0.453
O10	2.058	-0.629	0.154
H11	-2.171	-1.669	-0.481
O12	-1.502	-0.982	-0.614
H13	-1.401	1.223	-0.710
O14	-0.821	1.626	-0.038

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7995	1.1032	2.4154	2.1554	4.2896	3.8092	3.4874	4.8020	3.8919	2.2964	2.0966	2.7642	2.7149
H2	1.7995		1.1016	2.5305	2.1681	3.7681	3.0356	2.7416	3.4037	2.5828	2.4283	2.1063	3.4425	3.3789
C3	1.1032	1.1016		2.1465	1.5284	3.4822	2.7792	2.5506	3.8153	2.9613	1.9783	1.4411	2.4207	2.4317
H4	2.4154	2.5305	2.1465		1.1012	2.4807	3.0609	2.1469	3.5115	2.6055	4.0677	3.3347	2.8040	2.0395
C5	2.1554	2.1681	1.5284	1.1012		2.1489	2.1640	1.5337	3.2535	2.4084	3.2333	2.3887	1.9301	1.4283
H6	4.2896	3.7681	3.4822	2.4807	2.1489		1.7902	1.1036	2.3834	2.1025	4.8757	3.9274	3.1001	2.6006
H7	3.8092	3.0356	2.7792	3.0609	2.1640	1.7902		1.1039	2.3344	2.1056	3.5582	2.6571	2.6610	2.7270
C8	3.4874	2.7416	2.5506	2.1469	1.5337	1.1036	1.1039		1.9681	1.4337	3.9078	2.9955	2.7501	2.4287
H9	4.8020	3.4037	3.8153	3.5115	3.2535	2.3834	2.3344	1.9681		0.9689	5.0344	4.2982	4.6671	4.3778
O10	3.8919	2.5828	2.9613	2.6055	2.4084	2.1025	2.1056	1.4337	0.9689		4.4002	3.6579	4.0176	3.6620
H11	2.2964	2.4283	1.9783	4.0677	3.2333	4.8757	3.5582	3.9078	5.0344	4.4002		0.9683	3.0010	3.5877
O12	2.0966	2.1063	1.4411	3.3347	2.3887	3.9274	2.6571	2.9955	4.2982	3.6579	0.9683		2.2088	2.7556
H13	2.7642	3.4425	2.4207	2.8040	1.9301	3.1001	2.6610	2.7501	4.6671	4.0176	3.0010	2.2088		0.9752
O14	2.7149	3.3789	2.4317	2.0395	1.4283	2.6006	2.7270	2.4287	4.3778	3.6620	3.5877	2.7556	0.9752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.405	H1	C3	C5	108.904
H1	C3	O12	110.267	H2	C3	C5	109.988
H2	C3	O12	111.162	C3	C5	H4	108.330
C3	C5	C8	112.801	C3	C5	O14	110.612
C3	O12	H11	108.791	H4	C5	C8	108.000
H4	C5	O14	106.754	C5	C3	O12	107.066
C5	C8	H6	108.025	C5	C8	H7	109.172
C5	C8	O10	108.457	C5	O14	H13	105.278
H6	C8	H7	108.374	H6	C8	O10	111.250
H7	C8	O10	111.486	C8	C5	O14	110.109
C8	O10	H9	108.442

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.091
2	H	0.085
3	C	-0.084
4	H	0.057
5	C	0.203
6	H	0.089
7	H	0.074
8	C	-0.090
9	H	0.188
10	O	-0.317
11	H	0.192
12	O	-0.335
13	H	0.188
14	O	-0.342

	x	y	z	Total
	-0.329	-1.913	-0.589	2.029
CHELPG
AIM
ESP

	x	y	z
x	8.544	0.099	-0.084
y	0.099	7.760	-0.218
z	-0.084	-0.218	7.408

<r²>	176.492
(<r²>)^1/2	13.285

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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