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	hartrees
Energy at 0K	-344.757793
Energy at 298.15K	-344.767915
Nuclear repulsion energy	265.470052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3908	3745	51.61
2	A	3901	3738	41.59
3	A	3822	3663	50.31
4	A	3108	2978	25.53
5	A	3102	2973	48.46
6	A	3084	2956	18.88
7	A	3047	2920	33.53
8	A	3037	2910	48.43
9	A	1500	1437	8.92
10	A	1490	1428	11.27
11	A	1447	1386	0.71
12	A	1446	1385	18.04
13	A	1407	1349	36.92
14	A	1361	1304	4.39
15	A	1317	1262	42.34
16	A	1281	1227	12.98
17	A	1245	1193	10.86
18	A	1220	1169	1.71
19	A	1190	1141	26.55
20	A	1148	1100	41.49
21	A	1122	1075	90.23
22	A	1091	1045	99.41
23	A	1069	1024	56.88
24	A	1004	962	19.41
25	A	946	907	7.95
26	A	837	802	13.26
27	A	650	623	25.85
28	A	485	465	5.95
29	A	434	416	109.49
30	A	402	385	2.15
31	A	271	259	4.54
32	A	252	241	17.38
33	A	227	218	98.69
34	A	217	208	82.26
35	A	154	148	27.21
36	A	92	89	4.24

Atom	x (Å)	y (Å)	z (Å)
H1	-1.613	-0.513	1.420
H2	-0.213	-1.538	0.953
C3	-0.857	-0.703	0.644
H4	0.363	0.856	1.438
C5	-0.018	0.548	0.455
H6	1.679	1.291	-0.611
H7	0.821	-0.039	-1.445
C8	1.175	0.324	-0.468
H9	2.781	-0.788	-0.423
O10	2.033	-0.623	0.154
H11	-2.119	-1.679	-0.500
O12	-1.484	-0.969	-0.610
H13	-1.390	1.233	-0.707
O14	-0.812	1.612	-0.034

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7968	1.1002	2.4043	2.1453	4.2686	3.7894	3.4692	4.7727	3.8606	2.3027	2.0847	2.7607	2.6965
H2	1.7968		1.0991	2.5095	2.1533	3.7459	3.0116	2.7225	3.3792	2.5529	2.4012	2.0934	3.4378	3.3550
C3	1.1002	1.0991		2.1332	1.5181	3.4618	2.7605	2.5333	3.7920	2.9317	1.9632	1.4267	2.4196	2.4125
H4	2.4043	2.5095	2.1332		1.0986	2.4739	3.0534	2.1383	3.4656	2.5731	4.0430	3.3073	2.7960	2.0299
C5	2.1453	2.1533	1.5181	1.0986		2.1375	2.1582	1.5240	3.2230	2.3799	3.2075	2.3634	1.9241	1.4152
H6	4.2686	3.7459	3.4618	2.4739	2.1375		1.7892	1.1001	2.3606	2.0914	4.8235	3.8880	3.0716	2.5778
H7	3.7894	3.0116	2.7605	3.0534	2.1582	1.7892		1.1012	2.3343	2.0899	3.4973	2.6223	2.6553	2.7175
C8	3.4692	2.7225	2.5333	2.1383	1.5240	1.1001	1.1012		1.9545	1.4212	3.8555	2.9600	2.7313	2.4072
H9	4.7727	3.3792	3.7920	3.4656	3.2230	2.3606	2.3343	1.9545		0.9594	4.9813	4.2729	4.6436	4.3387
O10	3.8606	2.5529	2.9317	2.5731	2.3799	2.0914	2.0899	1.4212	0.9594		4.3338	3.6152	3.9874	3.6226
H11	2.3027	2.4012	1.9632	4.0430	3.2075	4.8235	3.4973	3.8555	4.9813	4.3338		0.9591	3.0090	3.5718
O12	2.0847	2.0934	1.4267	3.3073	2.3634	3.8880	2.6223	2.9600	4.2729	3.6152	0.9591		2.2062	2.7288
H13	2.7607	3.4378	2.4196	2.7960	1.9241	3.0716	2.6553	2.7313	4.6436	3.9874	3.0090	2.2062		0.9647
O14	2.6965	3.3550	2.4125	2.0299	1.4152	2.5778	2.7175	2.4072	4.3387	3.6226	3.5718	2.7288	0.9647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.571	H1	C3	C5	108.996
H1	C3	O12	110.509	H2	C3	C5	109.693
H2	C3	O12	111.296	C3	C5	H4	108.151
C3	C5	C8	112.766	C3	C5	O14	110.613
C3	O12	H11	109.175	H4	C5	C8	108.150
H4	C5	O14	107.036	C5	C3	O12	106.711
C5	C8	H6	107.998	C5	C8	H7	109.545
C5	C8	O10	107.767	C5	O14	H13	106.349
H6	C8	H7	108.741	H6	C8	O10	111.455
H7	C8	O10	111.266	C8	C5	O14	109.913
C8	O10	H9	108.816

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.223
2	H	-0.207
3	C	1.006
4	H	-0.360
5	C	0.542
6	H	-0.157
7	H	-0.210
8	C	0.915
9	H	0.117
10	O	-0.509
11	H	0.125
12	O	-0.577
13	H	0.146
14	O	-0.609

	x	y	z	Total
	-0.138	-1.932	-0.555	2.015
CHELPG
AIM
ESP

	x	y	z
x	8.524	0.030	-0.023
y	0.030	7.839	-0.186
z	-0.023	-0.186	7.483

<r²>	174.460
(<r²>)^1/2	13.208

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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