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	hartrees
Energy at 0K	-344.729675
Energy at 298.15K	-344.739469
HF Energy	-344.729675
Nuclear repulsion energy	263.477496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3773	3715	35.03
2	A	3765	3707	25.33
3	A	3694	3638	35.36
4	A	3010	2964	50.35
5	A	3007	2961	33.95
6	A	2987	2942	23.40
7	A	2959	2913	33.59
8	A	2951	2905	58.43
9	A	1484	1462	6.40
10	A	1471	1448	10.77
11	A	1414	1393	1.17
12	A	1403	1381	16.07
13	A	1384	1363	27.89
14	A	1339	1319	6.97
15	A	1286	1267	40.07
16	A	1252	1233	12.22
17	A	1219	1201	10.49
18	A	1190	1172	0.08
19	A	1169	1151	23.48
20	A	1099	1083	13.44
21	A	1061	1045	56.29
22	A	1014	999	71.85
23	A	1008	993	128.91
24	A	952	937	30.89
25	A	913	899	10.92
26	A	796	784	15.26
27	A	629	620	25.69
28	A	468	461	5.70
29	A	412	405	94.62
30	A	392	386	9.14
31	A	263	259	6.17
32	A	242	238	1.19
33	A	187	184	80.85
34	A	171	168	71.31
35	A	140	138	51.77
36	A	85	84	4.84

Atom	x (Å)	y (Å)	z (Å)
H1	-1.643	-0.486	1.406
H2	-0.236	-1.521	0.999
C3	-0.870	-0.695	0.654
H4	0.354	0.868	1.437
C5	-0.022	0.556	0.455
H6	1.684	1.288	-0.617
H7	0.827	-0.045	-1.441
C8	1.178	0.324	-0.468
H9	2.774	-0.820	-0.443
O10	2.050	-0.627	0.163
H11	-2.162	-1.670	-0.473
O12	-1.478	-1.007	-0.616
H13	-1.379	1.258	-0.734
O14	-0.814	1.637	-0.044

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7934	1.0982	2.4125	2.1482	4.2784	3.7942	3.4822	4.7998	3.8988	2.2803	2.0947	2.7725	2.7005
H2	1.7934		1.0971	2.5001	2.1576	3.7670	3.0430	2.7493	3.4107	2.5931	2.4278	2.1011	3.4684	3.3754
C3	1.0982	1.0971		2.1340	1.5240	3.4741	2.7729	2.5483	3.8078	2.9618	1.9717	1.4423	2.4488	2.4343
H4	2.4125	2.5001	2.1340		1.0963	2.4828	3.0560	2.1455	3.4991	2.5958	4.0515	3.3296	2.8040	2.0361
C5	2.1482	2.1576	1.5240	1.0963		2.1439	2.1628	1.5320	3.2432	2.4039	3.2237	2.3895	1.9357	1.4300
H6	4.2784	3.7670	3.4741	2.4828	2.1439		1.7861	1.0983	2.3797	2.1006	4.8534	3.9066	3.0646	2.5863
H7	3.7942	3.0430	2.7729	3.0560	2.1628	1.7861		1.0988	2.3209	2.0993	3.5365	2.6298	2.6576	2.7337
C8	3.4822	2.7493	2.5483	2.1455	1.5320	1.0983	1.0988		1.9637	1.4364	3.8902	2.9750	2.7351	2.4232
H9	4.7998	3.4107	3.8078	3.4991	3.2432	2.3797	2.3209	1.9637		0.9638	5.0084	4.2595	4.6526	4.3668
O10	3.8988	2.5931	2.9618	2.5958	2.4039	2.1006	2.0993	1.4364	0.9638		4.3849	3.6326	4.0142	3.6567
H11	2.2803	2.4278	1.9717	4.0515	3.2237	4.8534	3.5365	3.8902	5.0084	4.3849		0.9631	3.0418	3.5961
O12	2.0947	2.1011	1.4423	3.3296	2.3895	3.9066	2.6298	2.9750	4.2595	3.6326	0.9631		2.2700	2.7851
H13	2.7725	3.4684	2.4488	2.8040	1.9357	3.0646	2.6576	2.7351	4.6526	4.0142	3.0418	2.2700		0.9684
O14	2.7005	3.3754	2.4343	2.0361	1.4300	2.5863	2.7337	2.4232	4.3668	3.6567	3.5961	2.7851	0.9684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.552	H1	C3	C5	108.930
H1	C3	O12	110.350	H2	C3	C5	109.731
H2	C3	O12	110.932	C3	C5	H4	107.947
C3	C5	C8	112.994	C3	C5	O14	110.947
C3	O12	H11	108.463	H4	C5	C8	108.294
H4	C5	O14	106.662	C5	C3	O12	107.297
C5	C8	H6	108.064	C5	C8	H7	109.489
C5	C8	O10	108.120	C5	O14	H13	106.018
H6	C8	H7	108.766	H6	C8	O10	111.244
H7	C8	O10	111.097	C8	C5	O14	109.747
C8	O10	H9	108.182

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

using model chemistry: B97D3/aug-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	0.084
2	H	0.173
3	C	-0.068
4	H	0.208
5	C	0.765
6	H	0.077
7	H	0.166
8	C	-0.085
9	H	0.070
10	O	-0.459
11	H	0.050
12	O	-0.430
13	H	0.126
14	O	-0.675

	x	y	z	Total
	-0.259	-1.792	-0.523	1.884
CHELPG
AIM
ESP

	x	y	z
x	9.103	0.001	-0.040
y	0.001	8.370	-0.218
z	-0.040	-0.218	7.942

<r²>	177.068
(<r²>)^1/2	13.307

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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