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	hartrees
Energy at 0K	-68.198987
Energy at 298.15K	-68.209481
Nuclear repulsion energy	153.112567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4155	3754	54.58
2	A	4151	3750	46.26
3	A	4114	3717	57.99
4	A	3267	2951	54.67
5	A	3262	2947	90.68
6	A	3238	2925	33.20
7	A	3200	2891	22.80
8	A	3197	2889	107.46
9	A	1661	1500	7.14
10	A	1653	1493	9.04
11	A	1604	1449	3.12
12	A	1595	1441	9.69
13	A	1551	1401	61.47
14	A	1497	1352	11.69
15	A	1427	1289	88.50
16	A	1390	1256	18.85
17	A	1353	1222	36.58
18	A	1330	1201	18.05
19	A	1285	1161	64.73
20	A	1248	1127	25.90
21	A	1216	1099	173.27
22	A	1168	1055	95.61
23	A	1152	1041	29.79
24	A	1078	974	15.51
25	A	1030	930	7.90
26	A	875	790	16.45
27	A	691	624	39.50
28	A	516	466	8.89
29	A	450	406	163.73
30	A	428	386	11.41
31	A	294	265	2.62
32	A	278	251	94.04
33	A	254	230	94.22
34	A	251	227	91.04
35	A	175	158	34.49
36	A	99	89	2.51

Atom	x (Å)	y (Å)	z (Å)
H1	-1.654	-0.468	1.386
H2	-0.283	-1.515	0.975
C3	-0.887	-0.677	0.643
H4	0.354	0.860	1.445
C5	-0.014	0.563	0.468
H6	1.725	1.265	-0.557
H7	0.859	-0.008	-1.425
C8	1.193	0.323	-0.444
H9	2.768	-0.822	-0.382
O10	2.016	-0.655	0.167
H11	-2.099	-1.670	-0.529
O12	-1.489	-0.952	-0.616
H13	-1.333	1.314	-0.723
O14	-0.778	1.642	-0.027

	H1	H2	C3	H4	C5	H6	H7	C8	H9	O10	H11	O12	H13	O14
H1		1.7736	1.0885	2.4082	2.1442	4.2661	3.7988	3.4754	4.7752	3.8712	2.3048	2.0662	2.7804	2.6872
H2	1.7736		1.0853	2.5040	2.1564	3.7562	3.0554	2.7514	3.4100	2.5836	2.3636	2.0744	3.4633	3.3496
C3	1.0885	1.0853		2.1323	1.5269	3.4691	2.7878	2.5506	3.7983	2.9412	1.9568	1.4219	2.4558	2.4167
H4	2.4082	2.5040	2.1323		1.0853	2.4600	3.0407	2.1352	3.4634	2.5867	4.0395	3.3056	2.7843	2.0146
C5	2.1442	2.1564	1.5269	1.0853		2.1371	2.1614	1.5311	3.2214	2.3860	3.2141	2.3763	1.9297	1.4116
H6	4.2661	3.7562	3.4691	2.4600	2.1371		1.7677	1.0878	2.3389	2.0723	4.8209	3.9053	3.0636	2.5859
H7	3.7988	3.0554	2.7878	3.0407	2.1614	1.7677		1.0880	2.3219	2.0713	3.5094	2.6573	2.6550	2.7122
C8	3.4754	2.7514	2.5506	2.1352	1.5311	1.0878	1.0880		1.9482	1.4168	3.8492	2.9746	2.7278	2.4072
H9	4.7752	3.4100	3.7983	3.4634	3.2214	2.3389	2.3219	1.9482		0.9462	4.9425	4.2653	4.6365	4.3318
O10	3.8712	2.5836	2.9412	2.5867	2.3860	2.0723	2.0713	1.4168	0.9462		4.2949	3.6034	3.9857	3.6216
H11	2.3048	2.3636	1.9568	4.0395	3.2141	4.8209	3.5094	3.8492	4.9425	4.2949		0.9461	3.0871	3.6013
O12	2.0662	2.0744	1.4219	3.3056	2.3763	3.9053	2.6573	2.9746	4.2653	3.6034	0.9461		2.2742	2.7536
H13	2.7804	3.4633	2.4558	2.7843	1.9297	3.0636	2.6550	2.7278	4.6365	3.9857	3.0871	2.2742		0.9489
O14	2.6872	3.3496	2.4167	2.0146	1.4116	2.5859	2.7122	2.4072	4.3318	3.6216	3.6013	2.7536	0.9489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	109.345	H1	C3	C5	108.978
H1	C3	O12	110.072	H2	C3	C5	110.131
H2	C3	O12	110.947	C3	C5	H4	108.240
C3	C5	C8	113.040	C3	C5	O14	110.596
C3	O12	H11	109.819	H4	C5	C8	108.183
H4	C5	O14	106.845	C5	C3	O12	107.329
C5	C8	H6	108.185	C5	C8	H7	110.076
C5	C8	O10	108.010	C5	O14	H13	108.064
H6	C8	H7	108.663	H6	C8	O10	110.984
H7	C8	O10	110.884	C8	C5	O14	109.706
C8	O10	H9	109.449

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

using model chemistry: HF/CEP-121G*

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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Number	Element	Mulliken
1	H	0.157
2	H	0.175
3	C	-0.136
4	H	0.168
5	C	0.222
6	H	0.158
7	H	0.144
8	C	-0.123
9	H	0.447
10	O	-0.691
11	H	0.455
12	O	-0.724
13	H	0.458
14	O	-0.706

	x	y	z	Total
	-0.100	-2.106	-0.690	2.218
CHELPG
AIM
ESP

	x	y	z
x	6.698	0.080	0.009
y	0.080	6.141	-0.103
z	0.009	-0.103	6.033

<r²>	144.087
(<r²>)^1/2	12.004

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

using model chemistry: HF/CEP-121G*

States and conformations

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