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	hartrees
Energy at 0K	-53.700593
Energy at 298.15K	-53.709551
Nuclear repulsion energy	111.581826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3664	15.91
2	A	3782	3652	13.00
3	A	3127	3020	35.01
4	A	3105	2998	82.44
5	A	3068	2962	67.09
6	A	3040	2935	12.00
7	A	3039	2935	25.00
8	A	3002	2899	70.21
9	A	1503	1452	4.28
10	A	1496	1445	6.01
11	A	1490	1439	5.88
12	A	1437	1388	48.59
13	A	1416	1368	44.52
14	A	1406	1358	12.26
15	A	1364	1317	19.65
16	A	1320	1275	3.06
17	A	1298	1253	16.16
18	A	1196	1155	10.35
19	A	1142	1103	56.29
20	A	1100	1062	13.42
21	A	1077	1040	50.73
22	A	1060	1024	129.37
23	A	922	890	6.80
24	A	914	882	1.12
25	A	823	795	24.12
26	A	507	489	7.84
27	A	449	434	2.02
28	A	360	348	12.25
29	A	295	285	42.51
30	A	227	219	1.28
31	A	219	212	4.98
32	A	103	99	10.30
33	A	56	54	196.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.406	1.450	0.057
H2	0.183	1.464	1.006
O3	-2.012	-0.099	0.025
H4	-2.013	0.328	-0.850
C5	-0.742	-0.746	0.193
H6	-0.625	-0.894	1.283
H7	-0.737	-1.749	-0.283
C8	0.455	0.069	-0.358
H9	0.377	0.115	-1.461
C10	1.797	-0.596	0.026
H11	1.912	-0.639	1.125
H12	1.862	-1.627	-0.367
H13	2.636	-0.012	-0.386

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9749	2.8714	2.8157	2.4809	2.8392	3.4139	1.4423	2.0210	2.4742	2.7881	3.4306	2.7031
H2	0.9749		2.8673	3.0909	2.5296	2.5083	3.5821	1.9695	2.8179	2.7947	2.7256	3.7764	3.1833
O3	2.8714	2.8673		0.9742	1.4348	2.0341	2.1071	2.5017	2.8211	3.8412	4.1108	4.1825	4.6670
H4	2.8157	3.0909	0.9742		1.9636	2.8233	2.5025	2.5292	2.4752	4.0169	4.4990	4.3668	4.6844
C5	2.4809	2.5296	1.4348	1.9636		1.1067	1.1104	1.5487	2.1739	2.5489	2.8150	2.8052	3.5049
H6	2.8392	2.5083	2.0341	2.8233	1.1067		1.7876	2.1879	3.0906	2.7454	2.5550	3.0730	3.7682
H7	3.4139	3.5821	2.1071	2.5025	1.1104	1.7876		2.1756	2.4708	2.8018	3.1993	2.6035	3.7963
C8	1.4423	1.9695	2.5017	2.5292	1.5487	2.1879	2.1756		1.1067	1.5466	2.1965	2.2043	2.1833
H9	2.0210	2.8179	2.8211	2.4752	2.1739	3.0906	2.4708	1.1067		2.1756	3.1005	2.5378	2.5057
C10	2.4742	2.7947	3.8412	4.0169	2.5489	2.7454	2.8018	1.5466	2.1756		1.1061	1.1057	1.1020
H11	2.7881	2.7256	4.1108	4.4990	2.8150	2.5550	3.1993	2.1965	3.1005	1.1061		1.7901	1.7886
H12	3.4306	3.7764	4.1825	4.3668	2.8052	3.0730	2.6035	2.2043	2.5378	1.1057	1.7901		1.7920
H13	2.7031	3.1833	4.6670	4.6844	3.5049	3.7682	3.7963	2.1833	2.5057	1.1020	1.7886	1.7920

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	112.038	O1	C8	H9	104.137
O1	C8	C10	111.705	H2	O1	C8	107.557
O3	C5	H6	105.599	O3	C5	H7	111.126
O3	C5	C8	113.912	H4	O3	C5	107.654
C5	C8	H9	108.766	C5	C8	C10	110.865
H6	C5	H7	107.467	H6	C5	C8	109.839
H7	C5	C8	108.683	C8	C10	H11	110.705
C8	C10	H12	111.344	C8	C10	H13	109.904
H9	C8	C10	109.044	H11	C10	H12	108.073
H11	C10	H13	108.194	H12	C10	H13	108.528

All results from a given calculation for C₃H₈O₂ (Propylene glycol)

using model chemistry: B3LYP/CEP-31G*

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	O	-0.451
2	H	0.360
3	O	-0.424
4	H	0.373
5	C	-0.268
6	H	0.139
7	H	0.137
8	C	0.008
9	H	0.142
10	C	-0.477
11	H	0.131
12	H	0.137
13	H	0.193

	x	y	z	Total
	1.201	-1.395	-0.190	1.850
CHELPG
AIM
ESP

	x	y	z
x	6.436	-0.299	-0.015
y	-0.299	5.848	-0.079
z	-0.015	-0.079	5.632

<r²>	113.939
(<r²>)^1/2	10.674

All results from a given calculation for C3H8O2 (Propylene glycol)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₃H₈O₂ (Propylene glycol)