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	hartrees
Energy at 0K	-342.956843
Energy at 298.15K	-342.967375
HF Energy	-342.956843
Nuclear repulsion energy	266.990097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4182	3799	73.15
2	A	4177	3796	66.65
3	A	4134	3756	71.22
4	A	3236	2940	45.15
5	A	3233	2937	59.66
6	A	3207	2914	29.32
7	A	3175	2885	20.35
8	A	3172	2882	82.62
9	A	1653	1502	6.87
10	A	1644	1494	8.43
11	A	1602	1455	2.38
12	A	1586	1441	4.48
13	A	1547	1406	43.25
14	A	1498	1361	11.31
15	A	1422	1292	63.73
16	A	1400	1272	17.99
17	A	1359	1234	25.10
18	A	1326	1205	17.32
19	A	1281	1164	49.76
20	A	1248	1134	30.54
21	A	1211	1101	145.29
22	A	1171	1064	100.73
23	A	1154	1048	53.67
24	A	1080	982	18.39
25	A	1030	936	7.49
26	A	875	795	16.39
27	A	697	633	36.70
28	A	521	474	7.66
29	A	455	413	140.47
30	A	429	390	27.25
31	A	296	269	1.93
32	A	276	251	56.08
33	A	256	232	116.57
34	A	248	226	90.90
35	A	175	159	35.18
36	A	99	90	2.85

Atom	x (Å)	y (Å)	z (Å)
H1	-1.755	-0.400	1.260
H2	-0.305	-1.396	1.142
C3	-0.903	-0.652	0.630
H4	0.281	0.935	1.397
C5	-0.055	0.598	0.420
H6	1.725	1.261	-0.545
H7	0.840	0.006	-1.417
C8	1.164	0.337	-0.440
H9	2.704	-0.829	-0.306
O10	1.941	-0.648	0.212
H11	-1.861	-1.916	-0.480
O12	-1.347	-1.140	-0.616
H13	-1.520	1.861	0.289
O14	-0.763	1.635	-0.222

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7631	1.0894	2.4381	2.1426	4.2568	3.7509	3.4573	4.7457	3.8499	2.3107	2.0580	2.4721	2.7056
H2	1.7631		1.0836	2.4165	2.1351	3.7445	3.1350	2.7686	3.3873	2.5437	2.3076	2.0605	3.5797	3.3550
C3	1.0894	1.0836		2.1225	1.5242	3.4551	2.7680	2.5285	3.7308	2.8746	1.9364	1.4106	2.6098	2.4438
H4	2.4381	2.4165	2.1225		1.0862	2.4412	3.0160	2.1236	3.4473	2.5814	4.0295	3.3178	2.3089	2.0493
C5	2.1426	2.1351	1.5242	1.0862		2.1300	2.1282	1.5143	3.1903	2.3620	3.2236	2.4009	1.9392	1.4103
H6	4.2568	3.7445	3.4551	2.4412	2.1300		1.7661	1.0851	2.3206	2.0642	4.7906	3.8991	3.4034	2.5361
H7	3.7509	3.1350	2.7680	3.0160	2.1282	1.7661		1.0819	2.3255	2.0725	3.4448	2.5959	3.4532	2.5795
C8	3.4573	2.7686	2.5285	2.1236	1.5143	1.0851	1.0819		1.9372	1.4143	3.7721	2.9188	3.1712	2.3331
H9	4.7457	3.3873	3.7308	3.4473	3.1903	2.3206	2.3255	1.9372		0.9401	4.6960	4.0754	5.0438	4.2546
O10	3.8499	2.5437	2.8746	2.5814	2.3620	2.0642	2.0725	1.4143	0.9401		4.0677	3.4270	4.2758	3.5652
H11	2.3107	2.3076	1.9364	4.0295	3.2236	4.7906	3.4448	3.7721	4.6960	4.0677		0.9405	3.8694	3.7256
O12	2.0580	2.0605	1.4106	3.3178	2.4009	3.8991	2.5959	2.9188	4.0754	3.4270	0.9405		3.1391	2.8629
H13	2.4721	3.5797	2.6098	2.3089	1.9392	3.4034	3.4532	3.1712	5.0438	4.2758	3.8694	3.1391		0.9408
O14	2.7056	3.3550	2.4438	2.0493	1.4103	2.5361	2.5795	2.3331	4.2546	3.5652	3.7256	2.8629	0.9408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	108.466	H1	C3	C5	108.989
H1	C3	O12	110.160	H2	C3	C5	108.738
H2	C3	O12	110.722	C3	C5	H4	107.609
C3	C5	C8	112.638	C3	C5	O14	112.710
C3	O12	H11	109.265	H4	C5	C8	108.370
H4	C5	O14	109.659	C5	C3	O12	109.724
C5	C8	H6	108.928	C5	C8	H7	108.979
C5	C8	O10	107.469	C5	O14	H13	109.517
H6	C8	H7	109.169	H6	C8	O10	110.669
H7	C8	O10	111.566	C8	C5	O14	105.773
C8	O10	H9	109.068

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

using model chemistry: HF/TZVP

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	0.082
2	H	0.098
3	C	-0.069
4	H	0.082
5	C	0.235
6	H	0.081
7	H	0.074
8	C	-0.061
9	H	0.278
10	O	-0.446
11	H	0.282
12	O	-0.472
13	H	0.287
14	O	-0.451

	x	y	z	Total
	0.001	-2.074	-0.669	2.180
CHELPG
AIM
ESP

	x	y	z
x	6.862	0.057	0.015
y	0.057	6.327	-0.103
z	0.015	-0.103	6.185

<r²>	172.993
(<r²>)^1/2	13.153

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

using model chemistry: HF/TZVP

States and conformations

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