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	hartrees
Energy at 0K	-344.788985
Energy at 298.15K	-344.799011
Nuclear repulsion energy	265.673276

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3879	3730	46.64
2	A	3873	3724	36.26
3	A	3791	3646	48.49
4	A	3067	2950	29.72
5	A	3065	2947	50.27
6	A	3042	2925	25.46
7	A	3015	2900	32.13
8	A	3004	2889	50.91
9	A	1514	1456	6.91
10	A	1500	1443	10.53
11	A	1449	1394	1.84
12	A	1440	1385	19.95
13	A	1414	1360	35.28
14	A	1366	1313	6.08
15	A	1320	1269	44.92
16	A	1279	1230	17.66
17	A	1245	1197	9.60
18	A	1215	1169	0.18
19	A	1189	1143	29.15
20	A	1140	1097	32.44
21	A	1105	1062	75.08
22	A	1081	1040	97.53
23	A	1061	1020	84.75
24	A	998	960	20.05
25	A	942	906	8.44
26	A	828	796	13.53
27	A	648	623	26.21
28	A	481	463	5.75
29	A	441	424	111.30
30	A	399	384	1.56
31	A	268	258	4.90
32	A	248	238	3.19
33	A	205	197	106.21
34	A	190	183	75.06
35	A	151	145	37.15
36	A	94	91	3.26

Atom	x (Å)	y (Å)	z (Å)
H1	-1.594	-0.526	1.427
H2	-0.211	-1.542	0.931
C3	-0.854	-0.707	0.640
H4	0.371	0.845	1.433
C5	-0.014	0.544	0.455
H6	1.663	1.283	-0.635
H7	0.816	-0.059	-1.435
C8	1.175	0.316	-0.470
H9	2.760	-0.819	-0.451
O10	2.048	-0.611	0.156
H11	-2.161	-1.639	-0.483
O12	-1.499	-0.957	-0.607
H13	-1.396	1.220	-0.690
O14	-0.810	1.608	-0.029

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7862	1.0953	2.3963	2.1413	4.2580	3.7705	3.4604	4.7505	3.8577	2.2821	2.0811	2.7508	2.6997
H2	1.7862		1.0941	2.5077	2.1490	3.7346	2.9759	2.7091	3.3556	2.5628	2.4117	2.0902	3.4149	3.3473
C3	1.0953	1.0941		2.1301	1.5176	3.4523	2.7410	2.5287	3.7765	2.9430	1.9595	1.4259	2.4025	2.4095
H4	2.3963	2.5077	2.1301		1.0935	2.4767	3.0400	2.1321	3.4670	2.5611	4.0317	3.3025	2.7871	2.0286
C5	2.1413	2.1490	1.5176	1.0935		2.1322	2.1507	1.5235	3.2206	2.3821	3.2023	2.3634	1.9171	1.4139
H6	4.2580	3.7346	3.4523	2.4767	2.1322		1.7781	1.0955	2.3780	2.0887	4.8154	3.8756	3.0600	2.5664
H7	3.7705	2.9759	2.7410	3.0400	2.1507	1.7781		1.0964	2.3078	2.0871	3.5022	2.6175	2.6615	2.7200
C8	3.4604	2.7091	2.5287	2.1321	1.5235	1.0955	1.0964		1.9495	1.4193	3.8671	2.9651	2.7337	2.4086
H9	4.7505	3.3556	3.7765	3.4670	3.2206	2.3780	2.3078	1.9495		0.9587	4.9894	4.2642	4.6349	4.3368
O10	3.8577	2.5628	2.9430	2.5611	2.3821	2.0887	2.0871	1.4193	0.9587		4.3796	3.6444	3.9907	3.6226
H11	2.2821	2.4117	1.9595	4.0317	3.2023	4.8154	3.5022	3.8671	4.9894	4.3796		0.9583	2.9665	3.5458
O12	2.0811	2.0902	1.4259	3.3025	2.3634	3.8756	2.6175	2.9651	4.2642	3.6444	0.9583		2.1811	2.7181
H13	2.7508	3.4149	2.4025	2.7871	1.9171	3.0600	2.6615	2.7337	4.6349	3.9907	2.9665	2.1811		0.9642
O14	2.6997	3.3473	2.4095	2.0286	1.4139	2.5664	2.7200	2.4086	4.3368	3.6226	3.5458	2.7181	0.9642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.344	H1	C3	C5	109.003
H1	C3	O12	110.580	H2	C3	C5	109.671
H2	C3	O12	111.407	C3	C5	H4	108.234
C3	C5	C8	112.506	C3	C5	O14	110.509
C3	O12	H11	108.960	H4	C5	C8	107.985
H4	C5	O14	107.315	C5	C3	O12	106.778
C5	C8	H6	107.883	C5	C8	H7	109.264
C5	C8	O10	108.034	C5	O14	H13	105.889
H6	C8	H7	108.432	H6	C8	O10	111.667
H7	C8	O10	111.476	C8	C5	O14	110.105
C8	O10	H9	108.582

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

using model chemistry: B3PW91/cc-pVTZ

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	0.067
2	H	0.068
3	C	0.011
4	H	0.090
5	C	0.078
6	H	0.065
7	H	0.056
8	C	0.019
9	H	0.197
10	O	-0.342
11	H	0.203
12	O	-0.355
13	H	0.205
14	O	-0.363

	x	y	z	Total
	-0.291	-1.988	-0.638	2.108
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	174.146
(<r²>)^1/2	13.196

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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