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	hartrees
Energy at 0K	-344.384280
Energy at 298.15K	-344.394523
HF Energy	-344.384280
Nuclear repulsion energy	266.444728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3846	3654	38.51
2	A	3836	3646	25.50
3	A	3749	3562	50.73
4	A	3108	2954	37.00
5	A	3107	2953	50.49
6	A	3076	2923	37.51
7	A	3049	2897	37.33
8	A	3034	2883	49.11
9	A	1548	1471	7.36
10	A	1535	1458	10.84
11	A	1481	1407	1.13
12	A	1475	1401	40.37
13	A	1445	1373	43.50
14	A	1388	1319	6.21
15	A	1353	1285	44.25
16	A	1297	1232	20.92
17	A	1265	1202	15.82
18	A	1238	1177	0.73
19	A	1211	1150	38.39
20	A	1164	1106	46.36
21	A	1133	1077	106.60
22	A	1121	1065	61.44
23	A	1090	1036	71.53
24	A	1022	971	14.01
25	A	961	913	9.00
26	A	845	803	12.55
27	A	662	629	28.86
28	A	494	469	109.26
29	A	491	467	27.77
30	A	408	388	5.47
31	A	284	270	4.09
32	A	259	246	46.94
33	A	235	224	96.09
34	A	225	214	89.09
35	A	170	162	27.30
36	A	101	96	2.44

Atom	x (Å)	y (Å)	z (Å)
H1	-1.582	-0.561	1.432
H2	-0.180	-1.553	0.921
C3	-0.836	-0.720	0.639
H4	0.359	0.863	1.444
C5	-0.019	0.550	0.463
H6	1.666	1.310	-0.609
H7	0.810	-0.015	-1.438
C8	1.174	0.337	-0.461
H9	2.755	-0.792	-0.464
O10	2.035	-0.605	0.149
H11	-2.136	-1.640	-0.496
O12	-1.472	-0.951	-0.612
H13	-1.410	1.152	-0.685
O14	-0.838	1.585	-0.031

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7921	1.0995	2.4073	2.1477	4.2678	3.7753	3.4620	4.7387	3.8374	2.2776	2.0836	2.7282	2.7013
H2	1.7921		1.0977	2.5301	2.1581	3.7346	2.9852	2.7052	3.3335	2.5297	2.4170	2.0936	3.3783	3.3446
C3	1.0995	1.0977		2.1406	1.5201	3.4557	2.7427	2.5242	3.7577	2.9149	1.9555	1.4224	2.3639	2.4002
H4	2.4073	2.5301	2.1406		1.0965	2.4740	3.0459	2.1373	3.4808	2.5760	4.0315	3.2969	2.7834	2.0321
C5	2.1477	2.1581	1.5201	1.0965		2.1374	2.1496	1.5244	3.2178	2.3768	3.1931	2.3492	1.9021	1.4094
H6	4.2678	3.7346	3.4557	2.4740	2.1374		1.7822	1.1000	2.3712	2.0922	4.8138	3.8678	3.0819	2.5844
H7	3.7753	2.9852	2.7427	3.0459	2.1496	1.7822		1.1007	2.3097	2.0902	3.4938	2.6009	2.6190	2.6929
C8	3.4620	2.7052	2.5242	2.1373	1.5244	1.1000	1.1007		1.9422	1.4144	3.8561	2.9471	2.7196	2.4060
H9	4.7387	3.3335	3.7577	3.4808	3.2178	2.3712	2.3097	1.9422		0.9645	4.9640	4.2324	4.6020	4.3290
O10	3.8374	2.5297	2.9149	2.5760	2.3768	2.0922	2.0902	1.4144	0.9645		4.3455	3.6051	3.9565	3.6163
H11	2.2776	2.4170	1.9555	4.0315	3.1931	4.8138	3.4938	3.8561	4.9640	4.3455		0.9641	2.8910	3.5072
O12	2.0836	2.0936	1.4224	3.2969	2.3492	3.8678	2.6009	2.9471	4.2324	3.6051	0.9641		2.1050	2.6774
H13	2.7282	3.3783	2.3639	2.7834	1.9021	3.0819	2.6190	2.7196	4.6020	3.9565	2.8910	2.1050		0.9709
O14	2.7013	3.3446	2.4002	2.0321	1.4094	2.5844	2.6929	2.4060	4.3290	3.6163	3.5072	2.6774	0.9709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.296	H1	C3	C5	109.084
H1	C3	O12	110.769	H2	C3	C5	110.007
H2	C3	O12	111.713	C3	C5	H4	108.708
C3	C5	C8	112.015	C3	C5	O14	109.981
C3	O12	H11	108.521	H4	C5	C8	108.159
H4	C5	O14	107.721	C5	C3	O12	105.900
C5	C8	H6	107.969	C5	C8	H7	108.872
C5	C8	O10	107.894	C5	O14	H13	104.584
H6	C8	H7	108.161	H6	C8	O10	112.025
H7	C8	O10	111.811	C8	C5	O14	110.132
C8	O10	H9	107.962

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

using model chemistry: PBE1PBE/6-31G*

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	0.161
2	H	0.182
3	C	-0.121
4	H	0.179
5	C	0.070
6	H	0.162
7	H	0.158
8	C	-0.103
9	H	0.413
10	O	-0.640
11	H	0.421
12	O	-0.655
13	H	0.422
14	O	-0.651

	x	y	z	Total
	-0.312	-2.172	-0.727	2.312
CHELPG
AIM
ESP

	x	y	z
x	6.820	0.110	0.017
y	0.110	6.127	-0.129
z	0.017	-0.129	5.902

<r²>	172.250
(<r²>)^1/2	13.124

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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