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	hartrees
Energy at 0K	-344.395206
Energy at 298.15K	-344.405259
Nuclear repulsion energy	264.108390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3681	34.34
2	A	3687	3666	21.19
3	A	3555	3534	57.80
4	A	2986	2968	46.77
5	A	2982	2965	46.38
6	A	2949	2932	42.83
7	A	2929	2912	36.31
8	A	2907	2890	53.08
9	A	1440	1432	6.88
10	A	1427	1419	25.29
11	A	1403	1395	48.88
12	A	1391	1383	6.50
13	A	1361	1354	18.02
14	A	1306	1298	3.63
15	A	1280	1273	25.46
16	A	1223	1216	20.15
17	A	1199	1192	10.58
18	A	1171	1164	7.92
19	A	1149	1143	15.98
20	A	1096	1089	36.93
21	A	1061	1055	50.93
22	A	1048	1042	96.43
23	A	1028	1022	71.20
24	A	967	962	20.24
25	A	907	901	10.26
26	A	813	809	11.51
27	A	637	633	23.98
28	A	518	515	93.36
29	A	466	464	6.33
30	A	390	387	4.84
31	A	275	274	3.51
32	A	249	248	18.68
33	A	218	217	98.45
34	A	210	209	53.72
35	A	156	155	23.79
36	A	101	100	2.44

Atom	x (Å)	y (Å)	z (Å)
H1	-1.553	-0.611	1.472
H2	-0.147	-1.592	0.866
C3	-0.828	-0.742	0.637
H4	0.391	0.846	1.456
C5	-0.011	0.540	0.465
H6	1.645	1.323	-0.675
H7	0.795	-0.069	-1.450
C8	1.180	0.328	-0.480
H9	2.758	-0.821	-0.504
O10	2.080	-0.583	0.155
H11	-2.243	-1.557	-0.461
O12	-1.513	-0.929	-0.617
H13	-1.441	1.121	-0.644
O14	-0.848	1.588	-0.012

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8185	1.1137	2.4286	2.1720	4.3104	3.7877	3.4875	4.7470	3.8640	2.2606	2.1135	2.7365	2.7448
H2	1.8185		1.1136	2.5653	2.1743	3.7534	2.9284	2.6948	3.3032	2.5459	2.4817	2.1227	3.3639	3.3727
C3	1.1137	1.1136		2.1624	1.5301	3.4790	2.7283	2.5348	3.7642	2.9517	1.9679	1.4409	2.3419	2.4182
H4	2.4286	2.5653	2.1624		1.1119	2.5186	3.0735	2.1541	3.4966	2.5667	4.0477	3.3275	2.8002	2.0593
C5	2.1720	2.1743	1.5301	1.1119		2.1576	2.1652	1.5351	3.2341	2.3934	3.1999	2.3640	1.9009	1.4234
H6	4.3104	3.7534	3.4790	2.5186	2.1576		1.8061	1.1156	2.4222	2.1243	4.8437	3.8803	3.0937	2.5935
H7	3.7877	2.9284	2.7283	3.0735	2.1652	1.8061		1.1167	2.3060	2.1198	3.5245	2.6009	2.6580	2.7404
C8	3.4875	2.6948	2.5348	2.1541	1.5351	1.1156	1.1167		1.9525	1.4296	3.9080	2.9759	2.7436	2.4328
H9	4.7470	3.3032	3.7642	3.4966	3.2341	2.4222	2.3060	1.9525		0.9753	5.0554	4.2746	4.6290	4.3646
O10	3.8640	2.5459	2.9517	2.5667	2.3934	2.1243	2.1198	1.4296	0.9753		4.4739	3.6914	3.9925	3.6487
H11	2.2606	2.4817	1.9679	4.0477	3.1999	4.8437	3.5245	3.9080	5.0554	4.4739		0.9747	2.8006	3.4690
O12	2.1135	2.1227	1.4409	3.3275	2.3640	3.8803	2.6009	2.9759	4.2746	3.6914	0.9747		2.0515	2.6727
H13	2.7365	3.3639	2.3419	2.8002	1.9009	3.0937	2.6580	2.7436	4.6290	3.9925	2.8006	2.0515		0.9844
O14	2.7448	3.3727	2.4182	2.0593	1.4234	2.5935	2.7404	2.4328	4.3646	3.6487	3.4690	2.6727	0.9844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.465	H1	C3	C5	109.472
H1	C3	O12	111.006	H2	C3	C5	109.651
H2	C3	O12	111.758	C3	C5	H4	108.835
C3	C5	C8	111.578	C3	C5	O14	109.869
C3	O12	H11	107.542	H4	C5	C8	107.868
H4	C5	O14	108.005	C5	C3	O12	105.402
C5	C8	H6	107.924	C5	C8	H7	108.443
C5	C8	O10	107.612	C5	O14	H13	102.750
H6	C8	H7	108.012	H6	C8	O10	112.568
H7	C8	O10	112.130	C8	C5	O14	110.580
C8	O10	H9	107.042

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

using model chemistry: PBEPBE/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	0.019
2	H	0.027
3	C	0.097
4	H	0.015
5	C	0.026
6	H	0.016
7	H	0.009
8	C	0.115
9	H	0.143
10	O	-0.246
11	H	0.149
12	O	-0.254
13	H	0.131
14	O	-0.246

	x	y	z	Total
	-0.476	-2.097	-0.688	2.257
CHELPG
AIM
ESP

	x	y	z
x	7.593	0.180	-0.112
y	0.180	6.765	-0.221
z	-0.112	-0.221	6.507

<r²>	175.333
(<r²>)^1/2	13.241

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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