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	hartrees
Energy at 0K	-342.669022
Energy at 298.15K	-342.679281
HF Energy	-342.669022
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3457	3399	1.95
2	A	3418	3360	0.71
3	A	3260	3205	37.37
4	A	3061	3009	45.09
5	A	3060	3008	35.07
6	A	3009	2957	42.94
7	A	2980	2929	39.82
8	A	2964	2913	52.96
9	A	1547	1521	9.76
10	A	1526	1500	17.18
11	A	1460	1435	70.63
12	A	1424	1400	20.50
13	A	1389	1365	4.34
14	A	1371	1347	12.16
15	A	1315	1293	24.90
16	A	1269	1247	21.83
17	A	1228	1207	10.79
18	A	1197	1177	7.35
19	A	1173	1154	23.14
20	A	1101	1082	3.47
21	A	1044	1026	18.40
22	A	1002	985	88.76
23	A	972	955	74.07
24	A	934	919	9.47
25	A	910	895	24.96
26	A	809	795	15.90
27	A	648	637	80.18
28	A	623	612	72.64
29	A	469	461	11.36
30	A	386	379	7.72
31	A	301	296	3.02
32	A	259	254	100.58
33	A	247	243	45.81
34	A	219	215	100.74
35	A	172	169	11.83
36	A	114	112	1.58

Atom	x (Å)	y (Å)	z (Å)
H1	-1.439	-0.748	1.509
H2	0.031	-1.574	0.835
C3	-0.725	-0.795	0.670
H4	0.362	0.914	1.463
C5	-0.025	0.562	0.499
H6	1.577	1.412	-0.675
H7	0.719	0.024	-1.437
C8	1.137	0.416	-0.495
H9	2.756	-0.768	-0.559
O10	2.083	-0.523	0.136
H11	-2.098	-1.698	-0.521
O12	-1.432	-0.965	-0.628
H13	-1.545	0.950	-0.617
O14	-0.987	1.537	-0.013

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8160	1.1022	2.4512	2.1764	4.3046	3.7320	3.4652	4.6772	3.7867	2.3355	2.1478	2.7227	2.7821
H2	1.8160		1.0982	2.5873	2.1630	3.6858	2.8610	2.6370	3.1655	2.4091	2.5263	2.1567	3.3112	3.3810
C3	1.1022	1.0982		2.1745	1.5362	3.4608	2.6823	2.5085	3.6920	2.8712	2.0295	1.4884	2.3183	2.4434
H4	2.4512	2.5873	2.1745		1.0970	2.5089	3.0539	2.1634	3.5560	2.6047	4.0996	3.3349	2.8226	2.0945
C5	2.1764	2.1630	1.5362	1.0970		2.1598	2.1418	1.5356	3.2586	2.3979	3.2315	2.3624	1.9257	1.4621
H6	4.3046	3.6858	3.4608	2.5089	2.1598		1.8006	1.1030	2.4807	2.1581	4.8162	3.8346	3.1569	2.6507
H7	3.7320	2.8610	2.6823	3.0539	2.1418	1.8006		1.1029	2.3550	2.1523	3.4258	2.5017	2.5804	2.6879
C8	3.4652	2.6370	2.5085	2.1634	1.5356	1.1030	1.1029		2.0065	1.4744	3.8647	2.9203	2.7383	2.4493
H9	4.6772	3.1655	3.6920	3.5560	3.2586	2.4807	2.3550	2.0065		0.9982	4.9422	4.1935	4.6323	4.4291
O10	3.7867	2.4091	2.8712	2.6047	2.3979	2.1581	2.1523	1.4744	0.9982		4.3919	3.6242	3.9878	3.6996
H11	2.3355	2.5263	2.0295	4.0996	3.2315	4.8162	3.4258	3.8647	4.9422	4.3919		0.9960	2.7067	3.4575
O12	2.1478	2.1567	1.4884	3.3349	2.3624	3.8346	2.5017	2.9203	4.1935	3.6242	0.9960		1.9183	2.6141
H13	2.7227	3.3112	2.3183	2.8226	1.9257	3.1569	2.5804	2.7383	4.6323	3.9878	2.7067	1.9183		1.0103
O14	2.7821	3.3810	2.4434	2.0945	1.4621	2.6507	2.6879	2.4493	4.4291	3.6996	3.4575	2.6141	1.0103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.811	H1	C3	C5	108.572
H1	C3	O12	111.982	H2	C3	C5	109.087
H2	C3	O12	113.588	C3	C5	H4	109.506
C3	C5	C8	109.891	C3	C5	O14	109.710
C3	O12	H11	109.568	H4	C5	C8	108.535
H4	C5	O14	109.031	C5	C3	O12	103.493
C5	C8	H6	107.656	C5	C8	H7	107.077
C5	C8	O10	106.371	C5	O14	H13	103.639
H6	C8	H7	108.492	H6	C8	O10	113.820
H7	C8	O10	113.061	C8	C5	O14	110.145
C8	O10	H9	108.925

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

using model chemistry: B97D3/3-21G

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	0.194
2	H	0.217
3	C	-0.202
4	H	0.220
5	C	-0.023
6	H	0.194
7	H	0.193
8	C	-0.176
9	H	0.341
10	O	-0.547
11	H	0.354
12	O	-0.548
13	H	0.341
14	O	-0.556

	x	y	z	Total
	-0.299	-2.720	-0.756	2.839
CHELPG
AIM
ESP

	x	y	z
x	6.744	0.138	0.068
y	0.138	6.021	-0.137
z	0.068	-0.137	5.567

<r²>	173.740
(<r²>)^1/2	13.181

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

using model chemistry: B97D3/3-21G

States and conformations

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