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	hartrees
Energy at 0K	-342.971212
Energy at 298.15K	-342.981656
HF Energy	-342.971212
Nuclear repulsion energy	267.023804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4181	3782	75.10
2	A	4178	3780	74.10
3	A	4136	3742	69.50
4	A	3220	2913	41.28
5	A	3214	2908	67.06
6	A	3191	2887	25.17
7	A	3164	2862	16.95
8	A	3161	2859	83.34
9	A	1648	1491	7.13
10	A	1640	1483	9.17
11	A	1594	1442	3.34
12	A	1582	1431	3.35
13	A	1542	1395	43.12
14	A	1496	1353	10.64
15	A	1419	1284	63.17
16	A	1395	1262	19.06
17	A	1353	1224	21.56
18	A	1323	1197	13.30
19	A	1281	1159	49.70
20	A	1247	1128	31.86
21	A	1213	1097	143.99
22	A	1173	1061	107.62
23	A	1153	1043	51.00
24	A	1078	975	18.23
25	A	1029	931	7.08
26	A	873	789	15.20
27	A	694	628	31.07
28	A	521	471	6.27
29	A	441	399	55.98
30	A	415	376	86.99
31	A	295	267	3.18
32	A	269	244	14.79
33	A	246	223	135.40
34	A	238	215	73.39
35	A	175	158	37.44
36	A	98	88	3.00

Atom	x (Å)	y (Å)	z (Å)
H1	-1.652	-0.453	1.374
H2	-0.280	-1.497	0.997
C3	-0.886	-0.675	0.639
H4	0.346	0.857	1.423
C5	-0.020	0.556	0.449
H6	1.707	1.254	-0.572
H7	0.848	-0.021	-1.429
C8	1.182	0.313	-0.452
H9	2.754	-0.825	-0.382
O10	2.004	-0.649	0.155
H11	-2.066	-1.710	-0.515
O12	-1.476	-0.985	-0.602
H13	-1.323	1.313	-0.749
O14	-0.775	1.624	-0.048

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7657	1.0851	2.3890	2.1299	4.2407	3.7808	3.4572	4.7574	3.8587	2.3075	2.0542	2.7806	2.6658
H2	1.7657		1.0825	2.4725	2.1411	3.7387	3.0552	2.7407	3.3990	2.5769	2.3506	2.0617	3.4690	3.3292
C3	1.0851	1.0825		2.1164	1.5174	3.4514	2.7767	2.5383	3.7830	2.9301	1.9483	1.4083	2.4636	2.4028
H4	2.3890	2.4725	2.1164		1.0828	2.4474	3.0256	2.1234	3.4470	2.5737	4.0204	3.2880	2.7764	2.0027
C5	2.1299	2.1411	1.5174	1.0828		2.1243	2.1480	1.5219	3.2082	2.3742	3.2021	2.3665	1.9247	1.3994
H6	4.2407	3.7387	3.4514	2.4474	2.1243		1.7602	1.0844	2.3354	2.0594	4.7988	3.8920	3.0358	2.5637
H7	3.7808	3.0552	2.7767	3.0256	2.1480	1.7602		1.0851	2.3178	2.0589	3.4901	2.6487	2.6379	2.6925
C8	3.4572	2.7407	2.5383	2.1234	1.5219	1.0844	1.0851		1.9415	1.4036	3.8273	2.9620	2.7137	2.3903
H9	4.7574	3.3990	3.7830	3.4470	3.2082	2.3354	2.3178	1.9415		0.9390	4.9024	4.2386	4.6180	4.3085
O10	3.8587	2.5769	2.9301	2.5737	2.3742	2.0594	2.0589	1.4036	0.9390		4.2591	3.5772	3.9670	3.5966
H11	2.3075	2.3506	1.9483	4.0204	3.2021	4.7988	3.4901	3.8273	4.9024	4.2591		0.9389	3.1220	3.6062
O12	2.0542	2.0617	1.4083	3.2880	2.3665	3.8920	2.6487	2.9620	4.2386	3.5772	0.9389		2.3079	2.7581
H13	2.7806	3.4690	2.4636	2.7764	1.9247	3.0358	2.6379	2.7137	4.6180	3.9670	3.1220	2.3079		0.9419
O14	2.6658	3.3292	2.4028	2.0027	1.3994	2.5637	2.6925	2.3903	4.3085	3.5966	3.6062	2.7581	0.9419

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.095	H1	C3	C5	108.713
H1	C3	O12	110.273	H2	C3	C5	109.751
H2	C3	O12	111.061	C3	C5	H4	107.795
C3	C5	C8	113.262	C3	C5	O14	110.860
C3	O12	H11	110.619	H4	C5	C8	108.036
H4	C5	O14	106.882	C5	C3	O12	107.910
C5	C8	H6	108.011	C5	C8	H7	109.827
C5	C8	O10	108.429	C5	O14	H13	109.013
H6	C8	H7	108.449	H6	C8	O10	111.082
H7	C8	O10	110.993	C8	C5	O14	109.745
C8	O10	H9	110.374

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

using model chemistry: HF/daug-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	0.649
2	H	0.362
3	C	-0.561
4	H	0.754
5	C	0.884
6	H	0.643
7	H	0.484
8	C	-0.551
9	H	0.010
10	O	-0.791
11	H	-0.104
12	O	-0.523
13	H	-0.085
14	O	-1.169

	x	y	z
x	7.611	0.020	0.007
y	0.020	7.060	-0.135
z	0.007	-0.135	6.807

<r²>	173.186
(<r²>)^1/2	13.160

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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