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	hartrees
Energy at 0K	-344.923289
Energy at 298.15K	-344.933310
Nuclear repulsion energy	264.813488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3848	3719	43.85
2	A	3840	3712	33.64
3	A	3769	3643	45.60
4	A	3060	2958	30.85
5	A	3058	2956	53.65
6	A	3036	2935	26.23
7	A	3011	2910	32.19
8	A	3002	2902	49.79
9	A	1522	1471	6.38
10	A	1509	1458	10.07
11	A	1452	1403	0.92
12	A	1440	1392	17.05
13	A	1420	1373	34.94
14	A	1372	1326	7.87
15	A	1318	1274	51.36
16	A	1280	1238	16.55
17	A	1244	1203	11.13
18	A	1217	1176	0.23
19	A	1189	1149	31.95
20	A	1136	1098	17.50
21	A	1093	1056	68.24
22	A	1055	1020	98.93
23	A	1050	1015	91.86
24	A	987	954	22.90
25	A	940	909	8.84
26	A	819	792	14.55
27	A	647	625	26.78
28	A	480	464	5.65
29	A	437	422	112.20
30	A	401	388	1.56
31	A	272	263	4.76
32	A	250	241	1.74
33	A	204	197	113.85
34	A	193	187	64.86
35	A	149	144	41.84
36	A	94	91	3.71

Atom	x (Å)	y (Å)	z (Å)
H1	-1.600	-0.524	1.426
H2	-0.214	-1.540	0.941
C3	-0.856	-0.707	0.645
H4	0.369	0.852	1.431
C5	-0.015	0.546	0.455
H6	1.668	1.285	-0.633
H7	0.821	-0.055	-1.438
C8	1.176	0.321	-0.473
H9	2.773	-0.816	-0.444
O10	2.051	-0.615	0.157
H11	-2.146	-1.667	-0.492
O12	-1.499	-0.967	-0.609
H13	-1.400	1.236	-0.697
O14	-0.815	1.616	-0.031

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7851	1.0938	2.4023	2.1446	4.2648	3.7785	3.4678	4.7644	3.8662	2.2983	2.0849	2.7650	2.7049
H2	1.7851		1.0924	2.5104	2.1516	3.7419	2.9896	2.7199	3.3713	2.5700	2.4087	2.0936	3.4349	3.3564
C3	1.0938	1.0924		2.1328	1.5212	3.4598	2.7520	2.5370	3.7900	2.9491	1.9694	1.4334	2.4236	2.4195
H4	2.4023	2.5104	2.1328		1.0920	2.4765	3.0418	2.1348	3.4746	2.5694	4.0458	3.3109	2.7942	2.0300
C5	2.1446	2.1516	1.5212	1.0920		2.1359	2.1546	1.5270	3.2305	2.3886	3.2151	2.3722	1.9295	1.4211
H6	4.2648	3.7419	3.4598	2.4765	2.1359		1.7774	1.0938	2.3810	2.0921	4.8248	3.8864	3.0692	2.5762
H7	3.7785	2.9896	2.7520	3.0418	2.1546	1.7774		1.0946	2.3193	2.0905	3.5063	2.6271	2.6728	2.7283
C8	3.4678	2.7199	2.5370	2.1348	1.5270	1.0938	1.0946		1.9601	1.4270	3.8716	2.9728	2.7433	2.4160
H9	4.7644	3.3713	3.7900	3.4746	3.2305	2.3810	2.3193	1.9601		0.9602	4.9921	4.2780	4.6570	4.3537
O10	3.8662	2.5700	2.9491	2.5694	2.3886	2.0921	2.0905	1.4270	0.9602		4.3754	3.6492	4.0080	3.6362
H11	2.2983	2.4087	1.9694	4.0458	3.2151	4.8248	3.5063	3.8716	4.9921	4.3754		0.9599	3.0042	3.5723
O12	2.0849	2.0936	1.4334	3.3109	2.3722	3.8864	2.6271	2.9728	4.2780	3.6492	0.9599		2.2072	2.7342
H13	2.7650	3.4349	2.4236	2.7942	1.9295	3.0692	2.6728	2.7433	4.6570	4.0080	3.0042	2.2072		0.9652
O14	2.7049	3.3564	2.4195	2.0300	1.4211	2.5762	2.7283	2.4160	4.3537	3.6362	3.5723	2.7342	0.9652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.475	H1	C3	C5	109.097
H1	C3	O12	110.454	H2	C3	C5	109.731
H2	C3	O12	111.254	C3	C5	H4	108.282
C3	C5	C8	112.670	C3	C5	O14	110.589
C3	O12	H11	109.150	H4	C5	C8	108.044
H4	C5	O14	107.028	C5	C3	O12	106.775
C5	C8	H6	108.032	C5	C8	H7	109.435
C5	C8	O10	107.865	C5	O14	H13	106.340
H6	C8	H7	108.622	H6	C8	O10	111.504
H7	C8	O10	111.312	C8	C5	O14	110.018
C8	O10	H9	108.807

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

using model chemistry: B3LYP/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	ESP
1	H	0.070	0.038
2	H	0.072	0.073
3	C	0.003	-0.028
4	H	0.096	0.032
5	C	0.102	0.404
6	H	0.070	0.013
7	H	0.058	0.019
8	C	0.010	0.132
9	H	0.199	0.412
10	O	-0.352	-0.652
11	H	0.204	0.407
12	O	-0.366	-0.590
13	H	0.205	0.378
14	O	-0.373	-0.639

	x	y	z	Total
	-0.243	-1.976	-0.630	2.088
CHELPG
AIM
ESP	-0.226	-1.990	-0.641	2.103

	x	y	z
x	7.921	0.116	-0.076
y	0.116	7.216	-0.177
z	-0.076	-0.177	6.934

<r²>	175.353
(<r²>)^1/2	13.242

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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