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	hartrees
Energy at 0K	-344.763456
Energy at 298.15K	-344.773641
Nuclear repulsion energy	264.701303

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3776	3617	26.71
2	A	3763	3605	15.89
3	A	3694	3539	39.58
4	A	3081	2951	56.77
5	A	3080	2951	40.39
6	A	3049	2921	39.23
7	A	3025	2898	38.39
8	A	3013	2887	52.84
9	A	1550	1485	6.86
10	A	1538	1473	9.52
11	A	1474	1413	0.94
12	A	1464	1403	35.58
13	A	1443	1382	42.45
14	A	1389	1330	9.07
15	A	1342	1285	49.51
16	A	1289	1235	19.99
17	A	1257	1204	16.75
18	A	1233	1181	0.49
19	A	1204	1154	38.45
20	A	1148	1100	20.22
21	A	1107	1060	76.06
22	A	1080	1034	97.75
23	A	1069	1024	76.36
24	A	1002	960	18.71
25	A	952	912	8.53
26	A	827	792	13.39
27	A	654	626	28.65
28	A	485	465	41.50
29	A	484	464	92.27
30	A	407	389	5.31
31	A	281	269	3.86
32	A	258	247	38.11
33	A	234	225	107.64
34	A	226	217	78.47
35	A	168	161	26.14
36	A	99	95	2.58

Atom	x (Å)	y (Å)	z (Å)
H1	-1.597	-0.549	1.432
H2	-0.202	-1.556	0.934
C3	-0.849	-0.718	0.644
H4	0.360	0.862	1.444
C5	-0.017	0.549	0.463
H6	1.680	1.306	-0.608
H7	0.826	-0.016	-1.443
C8	1.183	0.336	-0.464
H9	2.774	-0.801	-0.462
O10	2.048	-0.615	0.152
H11	-2.153	-1.652	-0.495
O12	-1.488	-0.960	-0.616
H13	-1.410	1.183	-0.694
O14	-0.833	1.602	-0.031

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7914	1.0994	2.4135	2.1545	4.2831	3.7975	3.4797	4.7703	3.8641	2.2886	2.0914	2.7482	2.7118
H2	1.7914		1.0974	2.5348	2.1653	3.7566	3.0129	2.7298	3.3722	2.5608	2.4207	2.1006	3.4073	3.3623
C3	1.0994	1.0974		2.1447	1.5270	3.4733	2.7669	2.5434	3.7887	2.9403	1.9677	1.4337	2.3916	2.4171
H4	2.4135	2.5348	2.1447		1.0964	2.4797	3.0536	2.1435	3.4963	2.5889	4.0496	3.3135	2.7936	2.0362
C5	2.1545	2.1653	1.5270	1.0964		2.1451	2.1600	1.5317	3.2356	2.3916	3.2136	2.3676	1.9180	1.4207
H6	4.2831	3.7566	3.4733	2.4797	2.1451		1.7825	1.0997	2.3789	2.0992	4.8436	3.8952	3.0936	2.5953
H7	3.7975	3.0129	2.7669	3.0536	2.1600	1.7825		1.1002	2.3184	2.0972	3.5284	2.6321	2.6454	2.7140
C8	3.4797	2.7298	2.5434	2.1435	1.5317	1.0997	1.1002		1.9555	1.4260	3.8839	2.9726	2.7373	2.4197
H9	4.7703	3.3722	3.7887	3.4963	3.2356	2.3789	2.3184	1.9555		0.9683	5.0004	4.2677	4.6361	4.3556
O10	3.8641	2.5608	2.9403	2.5889	2.3916	2.0992	2.0972	1.4260	0.9683		4.3756	3.6350	3.9883	3.6404
H11	2.2886	2.4207	1.9677	4.0496	3.2136	4.8436	3.5284	3.8839	5.0004	4.3756		0.9678	2.9375	3.5426
O12	2.0914	2.1006	1.4337	3.3135	2.3676	3.8952	2.6321	2.9726	4.2677	3.6350	0.9678		2.1454	2.7084
H13	2.7482	3.4073	2.3916	2.7936	1.9180	3.0936	2.6454	2.7373	4.6361	3.9883	2.9375	2.1454		0.9736
O14	2.7118	3.3623	2.4171	2.0362	1.4207	2.5953	2.7140	2.4197	4.3556	3.6404	3.5426	2.7084	0.9736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.266	H1	C3	C5	109.149
H1	C3	O12	110.609	H2	C3	C5	110.114
H2	C3	O12	111.490	C3	C5	H4	108.569
C3	C5	C8	112.515	C3	C5	O14	110.119
C3	O12	H11	108.483	H4	C5	C8	108.155
H4	C5	O14	107.286	C5	C3	O12	106.155
C5	C8	H6	108.081	C5	C8	H7	109.208
C5	C8	O10	107.860	C5	O14	H13	104.930
H6	C8	H7	108.244	H6	C8	O10	111.778
H7	C8	O10	111.586	C8	C5	O14	110.028
C8	O10	H9	107.985

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

using model chemistry: B3LYPultrafine/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	0.132
2	H	0.154
3	C	-0.065
4	H	0.145
5	C	0.125
6	H	0.134
7	H	0.132
8	C	-0.051
9	H	0.396
10	O	-0.627
11	H	0.403
12	O	-0.640
13	H	0.405
14	O	-0.642

	x	y	z	Total
	-0.308	-2.111	-0.711	2.248
CHELPG
AIM
ESP

	x	y	z
x	6.930	0.103	0.028
y	0.103	6.192	-0.126
z	0.028	-0.126	5.942

<r²>	174.602
(<r²>)^1/2	13.214

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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