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	hartrees
Energy at 0K	-344.661424
Energy at 298.15K	-344.671623
Nuclear repulsion energy	262.867860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3543	10.33
2	A	3661	3522	3.66
3	A	3580	3444	28.21
4	A	3116	2998	47.09
5	A	3115	2996	26.64
6	A	3086	2969	30.36
7	A	3045	2929	30.79
8	A	3037	2922	43.63
9	A	1558	1499	6.76
10	A	1547	1488	8.28
11	A	1463	1407	5.03
12	A	1439	1385	13.45
13	A	1434	1380	21.90
14	A	1393	1340	24.29
15	A	1329	1279	50.84
16	A	1290	1241	17.16
17	A	1239	1191	7.42
18	A	1223	1176	0.82
19	A	1176	1131	33.30
20	A	1142	1099	4.12
21	A	1087	1046	53.42
22	A	1030	990	95.68
23	A	1009	971	89.02
24	A	969	932	20.17
25	A	940	905	25.38
26	A	832	800	23.03
27	A	647	623	34.17
28	A	521	501	171.85
29	A	481	463	8.67
30	A	400	385	11.48
31	A	279	268	2.07
32	A	260	250	121.64
33	A	248	238	81.73
34	A	229	220	110.15
35	A	158	152	35.90
36	A	101	97	2.92

Atom	x (Å)	y (Å)	z (Å)
H1	-1.524	-0.640	1.478
H2	-0.118	-1.582	0.876
C3	-0.800	-0.753	0.661
H4	0.365	0.876	1.447
C5	-0.012	0.540	0.478
H6	1.650	1.352	-0.614
H7	0.800	0.020	-1.452
C8	1.166	0.377	-0.481
H9	2.837	-0.760	-0.450
O10	2.071	-0.591	0.131
H11	-2.062	-1.750	-0.588
O12	-1.501	-0.953	-0.613
H13	-1.491	1.163	-0.669
O14	-0.891	1.586	-0.015

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7964	1.0973	2.4224	2.1629	4.2913	3.7978	3.4791	4.7694	3.8389	2.4055	2.1137	2.8041	2.7543
H2	1.7964		1.0946	2.5690	2.1612	3.7344	2.9711	2.7057	3.3408	2.5147	2.4396	2.1272	3.4361	3.3803
C3	1.0973	1.0946		2.1519	1.5254	3.4724	2.7613	2.5386	3.8028	2.9237	2.0359	1.4673	2.4330	2.4368
H4	2.4224	2.5690	2.1519		1.0933	2.4748	3.0546	2.1467	3.5194	2.6065	4.1142	3.3271	2.8296	2.0546
C5	2.1629	2.1612	1.5254	1.0933		2.1477	2.1577	1.5276	3.2662	2.3954	3.2527	2.3734	1.9724	1.4525
H6	4.2913	3.7344	3.4724	2.4748	2.1477		1.7886	1.0969	2.4278	2.1226	4.8373	3.9037	3.1470	2.6210
H7	3.7978	2.9711	2.7613	3.0546	2.1577	1.7886		1.0977	2.4004	2.1203	3.4747	2.6357	2.6774	2.7162
C8	3.4791	2.7057	2.5386	2.1467	1.5276	1.0969	1.0977		2.0210	1.4591	3.8669	2.9827	2.7772	2.4313
H9	4.7694	3.3408	3.8028	3.5194	3.2662	2.4278	2.4004	2.0210		0.9764	5.0001	4.3454	4.7409	4.4261
O10	3.8389	2.5147	2.9237	2.6065	2.3954	2.1226	2.1203	1.4591	0.9764		4.3521	3.6663	4.0500	3.6787
H11	2.4055	2.4396	2.0359	4.1142	3.2527	4.8373	3.4747	3.8669	5.0001	4.3521		0.9751	2.9695	3.5813
O12	2.1137	2.1272	1.4673	3.3271	2.3734	3.9037	2.6357	2.9827	4.3454	3.6663	0.9751		2.1166	2.6784
H13	2.8041	3.4361	2.4330	2.8296	1.9724	3.1470	2.6774	2.7772	4.7409	4.0500	2.9695	2.1166		0.9830
O14	2.7543	3.3803	2.4368	2.0546	1.4525	2.6210	2.7162	2.4313	4.4261	3.6787	3.5813	2.6784	0.9830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	110.079	H1	C3	C5	110.042
H1	C3	O12	110.175	H2	C3	C5	110.070
H2	C3	O12	111.433	C3	C5	H4	109.408
C3	C5	C8	112.511	C3	C5	O14	109.812
C3	O12	H11	111.332	H4	C5	C8	108.856
H4	C5	O14	106.766	C5	C3	O12	104.932
C5	C8	H6	108.732	C5	C8	H7	109.462
C5	C8	O10	106.629	C5	O14	H13	106.570
H6	C8	H7	109.176	H6	C8	O10	111.507
H7	C8	O10	111.263	C8	C5	O14	109.317
C8	O10	H9	110.597

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

using model chemistry: B3LYP/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	0.139
2	H	0.166
3	C	-0.052
4	H	0.158
5	C	0.111
6	H	0.142
7	H	0.141
8	C	-0.031
9	H	0.363
10	O	-0.625
11	H	0.372
12	O	-0.640
13	H	0.378
14	O	-0.622

	x	y	z	Total
	0.033	-2.605	-0.832	2.734
CHELPG
AIM
ESP

	x	y	z
x	6.762	0.035	0.167
y	0.035	6.097	-0.131
z	0.167	-0.131	5.740

<r²>	176.288
(<r²>)^1/2	13.277

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

using model chemistry: B3LYP/6-31G

States and conformations

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