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	hartrees
Energy at 0K	-342.746165
Energy at 298.15K	-342.756579
Nuclear repulsion energy	261.109683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3312	3294	3.01
2	A	3311	3293	3.04
3	A	3092	3075	38.95
4	A	3077	3060	16.73
5	A	3019	3003	42.22
6	A	3006	2990	31.56
7	A	2962	2946	44.45
8	A	2876	2860	74.63
9	A	1544	1536	6.09
10	A	1497	1489	27.64
11	A	1460	1452	68.87
12	A	1404	1396	5.19
13	A	1366	1359	14.63
14	A	1352	1345	18.59
15	A	1339	1332	5.16
16	A	1253	1246	32.92
17	A	1228	1221	22.64
18	A	1189	1182	6.76
19	A	1165	1158	8.32
20	A	1048	1043	22.24
21	A	1010	1005	4.74
22	A	997	991	75.23
23	A	959	953	54.94
24	A	906	901	7.74
25	A	866	862	23.01
26	A	784	780	38.94
27	A	733	729	112.55
28	A	633	629	6.92
29	A	460	458	5.75
30	A	388	385	83.19
31	A	369	367	13.83
32	A	307	305	7.14
33	A	263	261	116.60
34	A	245	243	14.65
35	A	174	173	4.91
36	A	96	95	7.95

Atom	x (Å)	y (Å)	z (Å)
H1	-1.427	-0.800	1.509
H2	0.029	-1.605	0.782
C3	-0.723	-0.810	0.666
H4	0.332	0.923	1.490
C5	-0.028	0.568	0.512
H6	1.641	1.453	-0.561
H7	0.770	0.169	-1.457
C8	1.169	0.458	-0.461
H9	2.882	-0.613	-0.478
O10	2.067	-0.566	0.114
H11	-0.973	-1.307	-1.285
O12	-1.592	-1.011	-0.545
H13	-1.604	0.890	-0.561
O14	-0.995	1.526	-0.037

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8156	1.0978	2.4623	2.1958	4.3322	3.8161	3.4927	4.7488	3.7698	2.8754	2.0706	2.6780	2.8261
H2	1.8156		1.1000	2.6432	2.1906	3.7086	2.9516	2.6649	3.2734	2.3840	2.3161	2.1772	3.2706	3.3951
C3	1.0978	1.1000		2.1899	1.5513	3.4950	2.7746	2.5413	3.7876	2.8550	2.0292	1.5042	2.2750	2.4555
H4	2.4623	2.6432	2.1899		1.1006	2.4895	3.0733	2.1724	3.5685	2.6687	3.7915	3.4032	2.8205	2.1110
C5	2.1958	2.1906	1.5513	1.1006		2.1722	2.1620	1.5459	3.2928	2.4152	2.7637	2.4611	1.9340	1.4685
H6	4.3322	3.7086	3.4950	2.4895	2.1722		1.7916	1.1053	2.4114	2.1706	3.8696	4.0650	3.2931	2.6886
H7	3.8161	2.9516	2.7746	3.0733	2.1620	1.7916		1.1120	2.4561	2.1659	2.2907	2.7941	2.6380	2.6412
C8	3.4927	2.6649	2.5413	2.1724	1.5459	1.1053	1.1120		2.0207	1.4783	2.8956	3.1290	2.8081	2.4503
H9	4.7488	3.2734	3.7876	3.5685	3.2928	2.4114	2.4561	2.0207		1.0081	3.9998	4.4929	4.7321	4.4504
O10	3.7698	2.3840	2.8550	2.6687	2.4152	2.1706	2.1659	1.4783	1.0081		3.4278	3.7450	4.0067	3.7121
H11	2.8754	2.3161	2.0292	3.7915	2.7637	3.8696	2.2907	2.8956	3.9998	3.4278		1.0098	2.3979	3.0962
O12	2.0706	2.1772	1.5042	3.4032	2.4611	4.0650	2.7941	3.1290	4.4929	3.7450	1.0098		1.9013	2.6556
H13	2.6780	3.2706	2.2750	2.8205	1.9340	3.2931	2.6380	2.8081	4.7321	4.0067	2.3979	1.9013		1.0247
O14	2.8261	3.3951	2.4555	2.1110	1.4685	2.6886	2.6412	2.4503	4.4504	3.7121	3.0962	2.6556	1.0247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	111.391	H1	C3	C5	110.803
H1	C3	O12	104.365	H2	C3	C5	110.263
H2	C3	O12	112.518	C3	C5	H4	110.178
C3	C5	C8	110.276	C3	C5	O14	108.780
C3	O12	H11	105.959	H4	C5	C8	109.184
H4	C5	O14	109.675	C5	C3	O12	107.302
C5	C8	H6	108.895	C5	C8	H7	107.741
C5	C8	O10	105.975	C5	O14	H13	100.216
H6	C8	H7	107.802	H6	C8	O10	113.522
H7	C8	O10	112.703	C8	C5	O14	108.725
C8	O10	H9	107.206

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

using model chemistry: BLYP/3-21G

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	0.208
2	H	0.198
3	C	-0.194
4	H	0.191
5	C	-0.013
6	H	0.182
7	H	0.133
8	C	-0.150
9	H	0.324
10	O	-0.509
11	H	0.328
12	O	-0.487
13	H	0.311
14	O	-0.522

	x	y	z	Total
	2.189	-1.642	-1.555	3.147
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>	176.911
(<r²>)^1/2	13.301

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

using model chemistry: BLYP/3-21G

States and conformations

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