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	hartrees
Energy at 0K	-344.517620
Energy at 298.15K	-344.527523
Nuclear repulsion energy	263.959256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3745	3720	35.21
2	A	3734	3708	23.77
3	A	3628	3603	42.45
4	A	2987	2966	34.92
5	A	2983	2963	45.63
6	A	2960	2939	29.57
7	A	2939	2918	31.60
8	A	2924	2903	48.73
9	A	1464	1454	6.39
10	A	1448	1438	12.08
11	A	1396	1387	1.48
12	A	1392	1383	40.88
13	A	1367	1357	22.06
14	A	1318	1308	5.21
15	A	1279	1270	37.51
16	A	1234	1225	15.89
17	A	1205	1197	8.68
18	A	1175	1167	2.73
19	A	1156	1148	19.85
20	A	1093	1086	23.23
21	A	1057	1050	53.06
22	A	1027	1020	92.59
23	A	1018	1011	92.30
24	A	957	951	24.01
25	A	906	900	9.01
26	A	804	799	13.58
27	A	630	625	24.44
28	A	465	462	5.67
29	A	454	451	98.75
30	A	387	384	2.13
31	A	263	261	4.71
32	A	242	240	4.61
33	A	203	202	112.88
34	A	193	192	50.86
35	A	147	146	30.98
36	A	93	92	3.14

Atom	x (Å)	y (Å)	z (Å)
H1	-1.586	-0.551	1.444
H2	-0.190	-1.562	0.920
C3	-0.846	-0.720	0.644
H4	0.379	0.849	1.443
C5	-0.013	0.543	0.460
H6	1.657	1.300	-0.654
H7	0.810	-0.067	-1.444
C8	1.178	0.322	-0.478
H9	2.770	-0.821	-0.475
O10	2.070	-0.602	0.158
H11	-2.226	-1.590	-0.463
O12	-1.506	-0.960	-0.615
H13	-1.421	1.190	-0.675
O14	-0.827	1.610	-0.025

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8016	1.1028	2.4128	2.1550	4.2840	3.7842	3.4781	4.7683	3.8761	2.2640	2.1009	2.7482	2.7210
H2	1.8016		1.1026	2.5310	2.1621	3.7524	2.9704	2.7152	3.3552	2.5705	2.4614	2.1093	3.4108	3.3699
C3	1.1028	1.1026		2.1448	1.5248	3.4692	2.7443	2.5381	3.7873	2.9588	1.9710	1.4412	2.3915	2.4238
H4	2.4128	2.5310	2.1448		1.1017	2.4969	3.0593	2.1458	3.4905	2.5719	4.0451	3.3253	2.8009	2.0464
C5	2.1550	2.1621	1.5248	1.1017		2.1452	2.1618	1.5313	3.2372	2.3958	3.2091	2.3756	1.9210	1.4265
H6	4.2840	3.7524	3.4692	2.4969	2.1452		1.7923	1.1038	2.4019	2.1090	4.8444	3.8881	3.0808	2.5817
H7	3.7842	2.9704	2.7443	3.0593	2.1618	1.7923		1.1048	2.3130	2.1070	3.5351	2.6169	2.6739	2.7399
C8	3.4781	2.7152	2.5381	2.1458	1.5313	1.1038	1.1048		1.9600	1.4329	3.9037	2.9773	2.7474	2.4257
H9	4.7683	3.3552	3.7873	3.4905	3.2372	2.4019	2.3130	1.9600		0.9690	5.0548	4.2805	4.6532	4.3649
O10	3.8761	2.5705	2.9588	2.5719	2.3958	2.1090	2.1070	1.4329	0.9690		4.4510	3.6754	4.0116	3.6494
H11	2.2640	2.4614	1.9710	4.0451	3.2091	4.8444	3.5351	3.9037	5.0548	4.4510		0.9684	2.9016	3.5192
O12	2.1009	2.1093	1.4412	3.3253	2.3756	3.8881	2.6169	2.9773	4.2805	3.6754	0.9684		2.1527	2.7227
H13	2.7482	3.4108	2.3915	2.8009	1.9210	3.0808	2.6739	2.7474	4.6532	4.0116	2.9016	2.1527		0.9760
O14	2.7210	3.3699	2.4238	2.0464	1.4265	2.5817	2.7399	2.4257	4.3649	3.6494	3.5192	2.7227	0.9760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.551	H1	C3	C5	109.141
H1	C3	O12	110.640	H2	C3	C5	109.705
H2	C3	O12	111.331	C3	C5	H4	108.413
C3	C5	C8	112.297	C3	C5	O14	110.381
C3	O12	H11	108.159	H4	C5	C8	108.053
H4	C5	O14	107.387	C5	C3	O12	106.405
C5	C8	H6	107.896	C5	C8	H7	109.111
C5	C8	O10	107.806	C5	O14	H13	104.615
H6	C8	H7	108.492	H6	C8	O10	111.834
H7	C8	O10	111.604	C8	C5	O14	110.142
C8	O10	H9	107.811

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.063
2	H	0.062
3	C	-0.005
4	H	0.077
5	C	0.082
6	H	0.062
7	H	0.050
8	C	0.003
9	H	0.197
10	O	-0.319
11	H	0.203
12	O	-0.333
13	H	0.196
14	O	-0.338

	x	y	z	Total
	-0.403	-1.939	-0.608	2.072
CHELPG
AIM
ESP

	x	y	z
x	8.364	0.137	-0.123
y	0.137	7.535	-0.229
z	-0.123	-0.229	7.212

<r²>	176.196
(<r²>)^1/2	13.274

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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