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	hartrees
Energy at 0K	-344.813838
Energy at 298.15K	-344.823900
Nuclear repulsion energy	264.064439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3858	3720	47.72
2	A	3848	3710	36.19
3	A	3777	3642	49.80
4	A	3085	2974	25.91
5	A	3082	2971	49.22
6	A	3063	2953	20.19
7	A	3027	2919	30.72
8	A	3021	2913	54.55
9	A	1521	1467	7.59
10	A	1509	1455	10.53
11	A	1447	1396	0.81
12	A	1437	1386	13.11
13	A	1411	1361	30.74
14	A	1367	1318	10.95
15	A	1307	1261	43.28
16	A	1280	1234	16.21
17	A	1238	1194	11.37
18	A	1212	1168	2.45
19	A	1178	1136	30.16
20	A	1134	1094	24.72
21	A	1093	1054	86.13
22	A	1057	1019	136.49
23	A	1051	1013	56.68
24	A	987	952	23.89
25	A	941	907	9.64
26	A	818	789	15.76
27	A	647	624	30.78
28	A	481	464	7.72
29	A	445	429	132.19
30	A	404	389	2.88
31	A	271	261	5.88
32	A	250	241	14.48
33	A	228	220	149.35
34	A	214	207	72.61
35	A	153	148	36.67
36	A	94	91	3.37

Atom	x (Å)	y (Å)	z (Å)
H1	-1.616	-0.522	1.423
H2	-0.215	-1.541	0.955
C3	-0.859	-0.708	0.650
H4	0.359	0.864	1.438
C5	-0.018	0.551	0.459
H6	1.688	1.295	-0.605
H7	0.832	-0.027	-1.447
C8	1.181	0.332	-0.469
H9	2.797	-0.797	-0.424
O10	2.043	-0.627	0.153
H11	-2.129	-1.693	-0.510
O12	-1.490	-0.978	-0.613
H13	-1.398	1.246	-0.717
O14	-0.821	1.620	-0.034

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7946	1.0979	2.4133	2.1525	4.2814	3.8039	3.4828	4.7919	3.8745	2.3169	2.0896	2.7843	2.7102
H2	1.7946		1.0962	2.5200	2.1592	3.7548	3.0257	2.7354	3.3951	2.5647	2.4151	2.0981	3.4587	3.3676
C3	1.0979	1.0962		2.1398	1.5259	3.4748	2.7779	2.5482	3.8115	2.9454	1.9819	1.4373	2.4449	2.4272
H4	2.4133	2.5200	2.1398		1.0958	2.4752	3.0565	2.1442	3.4890	2.5905	4.0653	3.3201	2.8070	2.0327
C5	2.1525	2.1592	1.5259	1.0958		2.1441	2.1651	1.5321	3.2442	2.3939	3.2292	2.3775	1.9411	1.4248
H6	4.2814	3.7548	3.4748	2.4752	2.1441		1.7862	1.0975	2.3753	2.0965	4.8486	3.9077	3.0882	2.5932
H7	3.8039	3.0257	2.7779	3.0565	2.1651	1.7862		1.0984	2.3459	2.0946	3.5241	2.6443	2.6691	2.7278
C8	3.4828	2.7354	2.5482	2.1442	1.5321	1.0975	1.0984		1.9721	1.4315	3.8802	2.9785	2.7473	2.4201
H9	4.7919	3.3951	3.8115	3.4890	3.2442	2.3753	2.3459	1.9721		0.9647	5.0080	4.2959	4.6755	4.3689
O10	3.8745	2.5647	2.9454	2.5905	2.3939	2.0965	2.0946	1.4315	0.9647		4.3572	3.6329	4.0132	3.6451
H11	2.3169	2.4151	1.9819	4.0653	3.2292	4.8486	3.5241	3.8802	5.0080	4.3572		0.9642	3.0355	3.5940
O12	2.0896	2.0981	1.4373	3.3201	2.3775	3.9077	2.6443	2.9785	4.2959	3.6329	0.9642		2.2282	2.7450
H13	2.7843	3.4587	2.4449	2.8070	1.9411	3.0882	2.6691	2.7473	4.6755	4.0132	3.0355	2.2282		0.9696
O14	2.7102	3.3676	2.4272	2.0327	1.4248	2.5932	2.7278	2.4201	4.3689	3.6451	3.5940	2.7450	0.9696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.754	H1	C3	C5	109.160
H1	C3	O12	110.309	H2	C3	C5	109.777
H2	C3	O12	111.106	C3	C5	H4	108.290
C3	C5	C8	112.876	C3	C5	O14	110.648
C3	O12	H11	109.658	H4	C5	C8	108.217
H4	C5	O14	106.771	C5	C3	O12	106.673
C5	C8	H6	108.110	C5	C8	H7	109.691
C5	C8	O10	107.711	C5	O14	H13	106.790
H6	C8	H7	108.874	H6	C8	O10	111.303
H7	C8	O10	111.094	C8	C5	O14	109.812
C8	O10	H9	109.221

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

using model chemistry: B3LYP/6-31+G**

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	0.134	0.028
2	H	0.156	0.063
3	C	-0.089	0.059
4	H	0.147	0.036
5	C	0.077	0.407
6	H	0.140	0.008
7	H	0.143	0.014
8	C	-0.124	0.201
9	H	0.353	0.449
10	O	-0.547	-0.739
11	H	0.362	0.436
12	O	-0.601	-0.668
13	H	0.360	0.409
14	O	-0.510	-0.703

	x	y	z	Total
	-0.130	-2.063	-0.612	2.156
CHELPG
AIM
ESP	-0.115	-2.070	-0.620	2.164

	x	y	z
x	7.951	0.016	-0.010
y	0.016	7.336	-0.185
z	-0.010	-0.185	7.024

<r²>	176.396
(<r²>)^1/2	13.281

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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