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	hartrees
Energy at 0K	-344.777451
Energy at 298.15K	-344.787803
HF Energy	-344.777451
Nuclear repulsion energy	266.328634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3953	3781	50.88
2	A	3941	3769	40.76
3	A	3859	3691	53.45
4	A	3095	2960	49.82
5	A	3092	2958	33.08
6	A	3064	2930	34.05
7	A	3031	2899	38.94
8	A	3018	2886	50.79
9	A	1534	1468	8.24
10	A	1523	1457	8.73
11	A	1476	1411	1.32
12	A	1465	1402	38.11
13	A	1436	1373	35.17
14	A	1382	1322	4.53
15	A	1343	1285	43.67
16	A	1302	1246	16.17
17	A	1271	1215	15.74
18	A	1241	1187	2.10
19	A	1212	1159	40.05
20	A	1161	1110	34.17
21	A	1125	1076	90.12
22	A	1103	1055	92.89
23	A	1081	1034	68.02
24	A	1017	973	17.36
25	A	958	917	7.72
26	A	840	804	14.07
27	A	663	634	29.98
28	A	491	469	13.65
29	A	480	459	124.90
30	A	413	395	2.66
31	A	291	279	2.29
32	A	265	253	29.30
33	A	243	233	117.24
34	A	233	223	77.75
35	A	181	173	27.95
36	A	108	103	2.02

Atom	x (Å)	y (Å)	z (Å)
H1	-1.605	-0.529	1.416
H2	-0.203	-1.540	0.945
C3	-0.847	-0.709	0.645
H4	0.359	0.874	1.435
C5	-0.018	0.552	0.460
H6	1.680	1.295	-0.608
H7	0.814	-0.027	-1.434
C8	1.175	0.332	-0.463
H9	2.753	-0.804	-0.452
O10	2.036	-0.615	0.153
H11	-2.130	-1.655	-0.490
O12	-1.476	-0.968	-0.611
H13	-1.386	1.188	-0.704
O14	-0.828	1.601	-0.037

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7923	1.0963	2.4138	2.1453	4.2682	3.7723	3.4651	4.7493	3.8551	2.2757	2.0787	2.7366	2.6931
H2	1.7923		1.0940	2.5262	2.1559	3.7411	2.9975	2.7185	3.3507	2.5486	2.4058	2.0909	3.4002	3.3499
C3	1.0963	1.0940		2.1412	1.5208	3.4603	2.7474	2.5308	3.7644	2.9265	1.9566	1.4284	2.3888	2.4085
H4	2.4138	2.5262	2.1412		1.0934	2.4692	3.0417	2.1360	3.4786	2.5827	4.0368	3.3085	2.7783	2.0261
C5	2.1453	2.1559	1.5208	1.0934		2.1392	2.1489	1.5250	3.2165	2.3823	3.1992	2.3632	1.9053	1.4151
H6	4.2682	3.7411	3.4603	2.4692	2.1392		1.7835	1.0963	2.3620	2.0865	4.8196	3.8832	3.0693	2.5899
H7	3.7723	2.9975	2.7474	3.0417	2.1489	1.7835		1.0970	2.3079	2.0876	3.4935	2.6086	2.6173	2.7014
C8	3.4651	2.7185	2.5308	2.1360	1.5250	1.0963	1.0970		1.9437	1.4204	3.8568	2.9568	2.7112	2.4089
H9	4.7493	3.3507	3.7644	3.4786	3.2165	2.3620	2.3079	1.9437		0.9564	4.9560	4.2346	4.5996	4.3325
O10	3.8551	2.5486	2.9265	2.5827	2.3823	2.0865	2.0876	1.4204	0.9564		4.3415	3.6114	3.9615	3.6256
H11	2.2757	2.4058	1.9566	4.0368	3.1992	4.8196	3.4935	3.8568	4.9560	4.3415		0.9561	2.9460	3.5355
O12	2.0787	2.0909	1.4284	3.3085	2.3632	3.8832	2.6086	2.9568	4.2346	3.6114	0.9561		2.1594	2.7106
H13	2.7366	3.4002	2.3888	2.7783	1.9053	3.0693	2.6173	2.7112	4.5996	3.9615	2.9460	2.1594		0.9626
O14	2.6931	3.3499	2.4085	2.0261	1.4151	2.5899	2.7014	2.4089	4.3325	3.6256	3.5355	2.7106	0.9626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.827	H1	C3	C5	109.036
H1	C3	O12	110.145	H2	C3	C5	110.003
H2	C3	O12	111.291	C3	C5	H4	108.880
C3	C5	C8	112.382	C3	C5	O14	110.189
C3	O12	H11	108.653	H4	C5	C8	108.192
H4	C5	O14	107.047	C5	C3	O12	106.466
C5	C8	H6	108.281	C5	C8	H7	108.993
C5	C8	O10	107.909	C5	O14	H13	104.918
H6	C8	H7	108.817	H6	C8	O10	111.358
H7	C8	O10	111.405	C8	C5	O14	109.979
C8	O10	H9	108.130

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

using model chemistry: wB97X-D/6-311G**

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	0.114
2	H	0.128
3	C	-0.046
4	H	0.132
5	C	-0.032
6	H	0.114
7	H	0.105
8	C	-0.018
9	H	0.251
10	O	-0.416
11	H	0.260
12	O	-0.434
13	H	0.244
14	O	-0.403

	x	y	z	Total
	-0.242	-2.142	-0.706	2.268
CHELPG
AIM
ESP

	x	y	z
x	7.153	0.156	-0.085
y	0.156	6.493	-0.156
z	-0.085	-0.156	6.343

<r²>	172.623
(<r²>)^1/2	13.139

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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