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	hartrees
Energy at 0K	-344.560907
Energy at 298.15K	-344.570901
HF Energy	-344.560907
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3629	19.70
2	A	3686	3614	10.08
3	A	3603	3532	33.67
4	A	3023	2963	61.57
5	A	3017	2958	48.78
6	A	2984	2925	48.26
7	A	2962	2904	46.87
8	A	2946	2888	62.88
9	A	1518	1489	6.33
10	A	1503	1473	9.94
11	A	1442	1414	0.66
12	A	1433	1405	48.42
13	A	1411	1383	28.55
14	A	1358	1331	7.56
15	A	1315	1289	44.40
16	A	1263	1238	18.38
17	A	1237	1213	16.17
18	A	1207	1183	0.76
19	A	1188	1164	30.12
20	A	1115	1093	15.75
21	A	1074	1053	55.95
22	A	1040	1020	101.25
23	A	1037	1017	88.62
24	A	971	952	23.22
25	A	926	908	9.37
26	A	807	791	13.92
27	A	641	628	28.07
28	A	476	467	104.30
29	A	473	464	23.20
30	A	399	391	2.89
31	A	272	266	6.61
32	A	249	244	13.46
33	A	219	215	117.45
34	A	200	196	77.53
35	A	161	157	25.51
36	A	93	91	2.44

Atom	x (Å)	y (Å)	z (Å)
H1	-1.613	-0.538	1.430
H2	-0.204	-1.554	0.957
C3	-0.853	-0.717	0.650
H4	0.358	0.870	1.448
C5	-0.020	0.553	0.464
H6	1.678	1.312	-0.620
H7	0.821	-0.027	-1.445
C8	1.184	0.336	-0.466
H9	2.762	-0.817	-0.481
O10	2.058	-0.612	0.158
H11	-2.191	-1.621	-0.473
O12	-1.480	-0.977	-0.622
H13	-1.402	1.176	-0.705
O14	-0.838	1.610	-0.035

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8001	1.1039	2.4228	2.1592	4.2954	3.8014	3.4897	4.7819	3.8861	2.2649	2.1022	2.7453	2.7134
H2	1.8001		1.1022	2.5370	2.1719	3.7737	3.0253	2.7425	3.3775	2.5779	2.4485	2.1098	3.4127	3.3762
C3	1.1039	1.1022		2.1504	1.5305	3.4829	2.7688	2.5495	3.7884	2.9542	1.9672	1.4415	2.3915	2.4263
H4	2.4228	2.5370	2.1504		1.1006	2.4922	3.0639	2.1518	3.5133	2.5986	4.0496	3.3281	2.7978	2.0442
C5	2.1592	2.1719	1.5305	1.1006		2.1519	2.1651	1.5363	3.2414	2.4021	3.2129	2.3778	1.9147	1.4272
H6	4.2954	3.7737	3.4829	2.4922	2.1519		1.7904	1.1049	2.3932	2.1100	4.8571	3.8999	3.0843	2.5998
H7	3.8014	3.0253	2.7688	3.0639	2.1651	1.7904		1.1049	2.3068	2.1078	3.5442	2.6223	2.6340	2.7239
C8	3.4897	2.7425	2.5495	2.1518	1.5363	1.1049	1.1049		1.9544	1.4328	3.9010	2.9736	2.7296	2.4285
H9	4.7819	3.3775	3.7884	3.5133	3.2414	2.3932	2.3068	1.9544		0.9718	5.0177	4.2472	4.6220	4.3646
O10	3.8861	2.5779	2.9542	2.5986	2.4021	2.1100	2.1078	1.4328	0.9718		4.4130	3.6416	3.9898	3.6561
H11	2.2649	2.4485	1.9672	4.0496	3.2129	4.8571	3.5442	3.9010	5.0177	4.4130		0.9710	2.9153	3.5309
O12	2.1022	2.1098	1.4415	3.3281	2.3778	3.8999	2.6223	2.9736	4.2472	3.6416	0.9710		2.1557	2.7297
H13	2.7453	3.4127	2.3915	2.7978	1.9147	3.0843	2.6340	2.7296	4.6220	3.9898	2.9153	2.1557		0.9777
O14	2.7134	3.3762	2.4263	2.0442	1.4272	2.5998	2.7239	2.4285	4.3646	3.6561	3.5309	2.7297	0.9777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.200	H1	C3	C5	108.998
H1	C3	O12	110.284	H2	C3	C5	110.211
H2	C3	O12	111.301	C3	C5	H4	108.407
C3	C5	C8	112.932	C3	C5	O14	110.443
C3	O12	H11	108.023	H4	C5	C8	108.019
H4	C5	O14	106.680	C5	C3	O12	106.802
C5	C8	H6	108.149	C5	C8	H7	109.063
C5	C8	O10	108.396	C5	O14	H13	103.992
H6	C8	H7	108.107	H6	C8	O10	111.419
H7	C8	O10	111.626	C8	C5	O14	110.119
C8	O10	H9	107.563

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

using model chemistry: B97D3/6-31G*

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	0.136
2	H	0.158
3	C	-0.083
4	H	0.150
5	C	0.106
6	H	0.137
7	H	0.136
8	C	-0.070
9	H	0.391
10	O	-0.610
11	H	0.398
12	O	-0.623
13	H	0.397
14	O	-0.623

	x	y	z	Total
	-0.423	-2.029	-0.694	2.186
CHELPG
AIM
ESP

	x	y	z
x	7.164	0.093	0.000
y	0.093	6.397	-0.157
z	0.000	-0.157	6.125

<r²>	175.517
(<r²>)^1/2	13.248

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

using model chemistry: B97D3/6-31G*

States and conformations

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