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	hartrees
Energy at 0K	-344.412754
Energy at 298.15K	-344.422646
Nuclear repulsion energy	263.276306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3754	3711	40.06
2	A	3742	3699	26.42
3	A	3642	3600	45.11
4	A	3011	2977	30.40
5	A	3009	2975	39.75
6	A	2988	2954	23.85
7	A	2954	2921	34.56
8	A	2943	2910	50.27
9	A	1466	1450	7.97
10	A	1452	1436	11.91
11	A	1393	1377	1.25
12	A	1389	1374	26.81
13	A	1360	1345	22.39
14	A	1316	1301	7.95
15	A	1271	1256	34.69
16	A	1237	1223	13.87
17	A	1199	1185	9.04
18	A	1175	1162	0.29
19	A	1149	1136	22.91
20	A	1095	1083	28.14
21	A	1059	1047	68.40
22	A	1028	1017	119.31
23	A	1020	1009	71.32
24	A	958	947	25.10
25	A	909	898	10.26
26	A	803	794	14.68
27	A	631	624	28.67
28	A	468	463	8.47
29	A	453	447	115.99
30	A	391	387	3.37
31	A	261	258	6.38
32	A	241	239	12.38
33	A	215	213	129.60
34	A	198	196	74.88
35	A	148	146	34.10
36	A	92	91	3.59

Atom	x (Å)	y (Å)	z (Å)
H1	-1.607	-0.545	1.439
H2	-0.191	-1.558	0.943
C3	-0.850	-0.719	0.651
H4	0.364	0.866	1.450
C5	-0.019	0.550	0.463
H6	1.679	1.313	-0.619
H7	0.821	-0.032	-1.454
C8	1.181	0.335	-0.472
H9	2.801	-0.790	-0.449
O10	2.057	-0.617	0.154
H11	-2.177	-1.651	-0.493
O12	-1.491	-0.974	-0.619
H13	-1.416	1.206	-0.704
O14	-0.835	1.616	-0.030

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.8104	1.1066	2.4239	2.1619	4.2991	3.8116	3.4930	4.8014	3.8834	2.2982	2.1052	2.7737	2.7243
H2	1.8104		1.1058	2.5379	2.1688	3.7654	3.0164	2.7333	3.3881	2.5617	2.4520	2.1133	3.4426	3.3815
C3	1.1066	1.1058		2.1510	1.5292	3.4842	2.7742	2.5496	3.8139	2.9511	1.9840	1.4443	2.4212	2.4325
H4	2.4239	2.5379	2.1510		1.1048	2.4914	3.0734	2.1549	3.5049	2.5967	4.0704	3.3325	2.8151	2.0473
C5	2.1619	2.1688	1.5292	1.1048		2.1527	2.1719	1.5362	3.2523	2.4010	3.2277	2.3790	1.9351	1.4303
H6	4.2991	3.7654	3.4842	2.4914	2.1527		1.8004	1.1067	2.3896	2.1125	4.8655	3.9089	3.0983	2.6000
H7	3.8116	3.0164	2.7742	3.0734	2.1719	1.8004		1.1080	2.3464	2.1104	3.5408	2.6327	2.6645	2.7359
C8	3.4930	2.7333	2.5496	2.1549	1.5362	1.1067	1.1080		1.9728	1.4373	3.9019	2.9791	2.7490	2.4291
H9	4.8014	3.3881	3.8139	3.5049	3.2523	2.3896	2.3464	1.9728		0.9730	5.0523	4.2989	4.6727	4.3802
O10	3.8834	2.5617	2.9511	2.5967	2.4010	2.1125	2.1104	1.4373	0.9730		4.4062	3.6481	4.0149	3.6582
H11	2.2982	2.4520	1.9840	4.0704	3.2277	4.8655	3.5408	3.9019	5.0523	4.4062		0.9723	2.9645	3.5622
O12	2.1052	2.1133	1.4443	3.3325	2.3790	3.9089	2.6327	2.9791	4.2989	3.6481	0.9723		2.1834	2.7360
H13	2.7737	3.4426	2.4212	2.8151	1.9351	3.0983	2.6645	2.7490	4.6727	4.0149	2.9645	2.1834		0.9796
O14	2.7243	3.3815	2.4325	2.0473	1.4303	2.6000	2.7359	2.4291	4.3802	3.6582	3.5622	2.7360	0.9796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.828	H1	C3	C5	109.166
H1	C3	O12	110.540	H2	C3	C5	109.747
H2	C3	O12	111.238	C3	C5	H4	108.422
C3	C5	C8	112.557	C3	C5	O14	110.517
C3	O12	H11	108.800	H4	C5	C8	108.248
H4	C5	O14	107.020	C5	C3	O12	106.245
C5	C8	H6	107.971	C5	C8	H7	109.384
C5	C8	O10	107.650	C5	O14	H13	105.296
H6	C8	H7	108.770	H6	C8	O10	111.618
H7	C8	O10	111.366	C8	C5	O14	109.885
C8	O10	H9	108.326

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

using model chemistry: PBEPBE/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
1	H	0.158
2	H	0.179
3	C	-0.172
4	H	0.175
5	C	-0.002
6	H	0.164
7	H	0.167
8	C	-0.223
9	H	0.351
10	O	-0.500
11	H	0.360
12	O	-0.559
13	H	0.355
14	O	-0.454

	x	y	z	Total
	-0.241	-2.030	-0.596	2.129
CHELPG
AIM
ESP

	x	y	z
x	8.452	0.030	-0.061
y	0.030	7.767	-0.219
z	-0.061	-0.219	7.410

<r²>	177.131
(<r²>)^1/2	13.309

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

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

States and conformations

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