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	hartrees
Energy at 0K	-344.719180
Energy at 298.15K	-344.728989
HF Energy	-344.719180
Nuclear repulsion energy	263.663621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3747	35.74
2	A	3787	3738	26.06
3	A	3713	3665	36.47
4	A	3003	2964	41.11
5	A	3002	2963	44.96
6	A	2981	2942	22.63
7	A	2952	2914	33.63
8	A	2944	2906	58.89
9	A	1485	1466	6.29
10	A	1471	1452	10.36
11	A	1413	1395	1.82
12	A	1403	1384	18.70
13	A	1383	1366	25.52
14	A	1337	1319	6.23
15	A	1285	1269	40.38
16	A	1252	1235	13.14
17	A	1220	1204	10.44
18	A	1189	1174	0.12
19	A	1170	1154	23.88
20	A	1100	1086	15.81
21	A	1061	1047	55.64
22	A	1016	1003	76.93
23	A	1012	999	125.39
24	A	953	941	29.95
25	A	912	900	10.15
26	A	796	786	14.98
27	A	631	623	25.97
28	A	469	463	5.76
29	A	420	414	104.57
30	A	393	388	2.44
31	A	262	259	6.28
32	A	241	238	1.26
33	A	191	189	95.31
34	A	170	168	72.93
35	A	145	143	42.61
36	A	87	86	3.72

Atom	x (Å)	y (Å)	z (Å)
H1	-1.642	-0.488	1.406
H2	-0.235	-1.523	0.996
C3	-0.870	-0.696	0.653
H4	0.355	0.869	1.436
C5	-0.022	0.556	0.455
H6	1.682	1.287	-0.624
H7	0.826	-0.051	-1.441
C8	1.179	0.323	-0.469
H9	2.766	-0.832	-0.445
O10	2.050	-0.624	0.164
H11	-2.169	-1.658	-0.474
O12	-1.477	-1.005	-0.616
H13	-1.376	1.256	-0.734
O14	-0.814	1.634	-0.043

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7936	1.0984	2.4144	2.1491	4.2800	3.7928	3.4825	4.7928	3.8972	2.2767	2.0933	2.7735	2.6997
H2	1.7936		1.0974	2.5024	2.1590	3.7676	3.0383	2.7482	3.4001	2.5927	2.4332	2.0996	3.4667	3.3735
C3	1.0984	1.0974		2.1359	1.5251	3.4746	2.7703	2.5479	3.8001	2.9610	1.9710	1.4399	2.4475	2.4323
H4	2.4144	2.5024	2.1359		1.0967	2.4858	3.0569	2.1463	3.4990	2.5919	4.0506	3.3282	2.8031	2.0348
C5	2.1491	2.1590	1.5251	1.0967		2.1450	2.1637	1.5329	3.2417	2.4019	3.2215	2.3875	1.9332	1.4271
H6	4.2800	3.7676	3.4746	2.4858	2.1450		1.7861	1.0986	2.3863	2.0991	4.8506	3.9027	3.0606	2.5861
H7	3.7928	3.0383	2.7703	3.0569	2.1637	1.7861		1.0991	2.3157	2.0978	3.5338	2.6256	2.6568	2.7354
C8	3.4825	2.7482	2.5479	2.1463	1.5329	1.0986	1.0991		1.9628	1.4338	3.8899	2.9724	2.7329	2.4230
H9	4.7928	3.4001	3.8001	3.4990	3.2417	2.3863	2.3157	1.9628		0.9629	5.0035	4.2494	4.6474	4.3653
O10	3.8972	2.5927	2.9610	2.5919	2.4019	2.0991	2.0978	1.4338	0.9629		4.3904	3.6318	4.0098	3.6525
H11	2.2767	2.4332	1.9710	4.0506	3.2215	4.8506	3.5338	3.8899	5.0035	4.3904		0.9623	3.0315	3.5864
O12	2.0933	2.0996	1.4399	3.3282	2.3875	3.9027	2.6256	2.9724	4.2494	3.6318	0.9623		2.2663	2.7806
H13	2.7735	3.4667	2.4475	2.8031	1.9332	3.0606	2.6568	2.7329	4.6474	4.0098	3.0315	2.2663		0.9678
O14	2.6997	3.3735	2.4323	2.0348	1.4271	2.5861	2.7354	2.4230	4.3653	3.6525	3.5864	2.7806	0.9678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.304	H1	C3	C5	108.981
H1	C3	O12	110.004	H2	C3	C5	110.062
H2	C3	O12	110.679	C3	C5	H4	108.059
C3	C5	C8	113.145	C3	C5	O14	110.987
C3	O12	H11	109.071	H4	C5	C8	107.981
H4	C5	O14	106.350	C5	C3	O12	107.782
C5	C8	H6	108.173	C5	C8	H7	109.479
C5	C8	O10	108.711	C5	O14	H13	105.952
H6	C8	H7	108.346	H6	C8	O10	110.872
H7	C8	O10	111.204	C8	C5	O14	110.023
C8	O10	H9	108.738

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.109
2	H	0.124
3	C	0.151
4	H	0.102
5	C	0.402
6	H	0.107
7	H	0.122
8	C	0.096
9	H	0.211
10	O	-0.597
11	H	0.216
12	O	-0.627
13	H	0.246
14	O	-0.661

	x	y	z	Total
	-0.289	-1.813	-0.547	1.916
CHELPG
AIM
ESP

	x	y	z
x	8.901	0.010	-0.053
y	0.010	8.179	-0.199
z	-0.053	-0.199	7.745

<r²>	176.844
(<r²>)^1/2	13.298

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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