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	hartrees
Energy at 0K	-269.349881
Energy at 298.15K	-269.359540
Nuclear repulsion energy	194.261219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3694	3668	18.00
2	A	3618	3593	42.98
3	A	3053	3032	16.96
4	A	3044	3023	27.61
5	A	3012	2991	22.78
6	A	2973	2952	18.56
7	A	2934	2914	48.07
8	A	2833	2814	75.64
9	A	1449	1439	2.11
10	A	1437	1427	6.03
11	A	1431	1421	3.82
12	A	1389	1380	37.76
13	A	1358	1349	43.39
14	A	1346	1337	3.21
15	A	1324	1315	1.52
16	A	1301	1293	33.41
17	A	1253	1244	34.91
18	A	1183	1174	14.25
19	A	1131	1124	22.97
20	A	1056	1049	14.21
21	A	1048	1041	25.16
22	A	1007	1000	113.30
23	A	907	901	6.40
24	A	887	881	15.41
25	A	824	818	13.73
26	A	531	527	92.26
27	A	496	492	41.40
28	A	466	462	4.81
29	A	348	346	17.85
30	A	318	315	59.33
31	A	239	238	2.76
32	A	210	208	0.32
33	A	147	146	4.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.421	1.386	-0.154
H2	0.528	1.614	-0.178
O3	1.949	-0.055	-0.005
H4	2.156	-0.121	0.942
C5	0.708	-0.745	-0.225
H6	0.604	-0.819	-1.317
H7	0.732	-1.766	0.196
C8	-0.467	0.050	0.343
H9	-0.368	0.059	1.452
C10	-1.810	-0.556	-0.027
H11	-1.922	-0.597	-1.120
H12	-1.910	-1.573	0.379
H13	-2.626	0.057	0.376

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9764	2.7780	3.1804	2.4128	2.6962	3.3748	1.4270	2.0847	2.3916	2.6682	3.3553	2.6287
H2	0.9764		2.1987	2.6295	2.3664	2.6882	3.4068	1.9261	2.4250	3.1939	3.4321	4.0511	3.5609
O3	2.7780	2.1987		0.9718	1.4372	2.0286	2.1093	2.4435	2.7400	3.7926	4.0644	4.1645	4.5923
H4	3.1804	2.6295	0.9718		1.9618	2.8286	2.3002	2.6962	2.5818	4.1061	4.5941	4.3539	4.8187
C5	2.4128	2.3664	1.4372	1.9618		1.1000	1.1045	1.5278	2.1483	2.5326	2.7814	2.8108	3.4811
H6	2.6962	2.6882	2.0286	2.8286	1.1000		1.7894	2.1588	3.0637	2.7501	2.5432	3.1249	3.7511
H7	3.3748	3.4068	2.1093	2.3002	1.1045	1.7894		2.1809	2.4733	2.8241	3.1841	2.6551	3.8252
C8	1.4270	1.9261	2.4435	2.6962	1.5278	2.1588	2.1809		1.1133	1.5191	2.1619	2.1714	2.1590
H9	2.0847	2.4250	2.7400	2.5818	2.1483	3.0637	2.4733	1.1133		2.1550	3.0751	2.4876	2.5006
C10	2.3916	3.1939	3.7926	4.1061	2.5326	2.7501	2.8241	1.5191	2.1550		1.0991	1.0993	1.0975
H11	2.6682	3.4321	4.0644	4.5941	2.7814	2.5432	3.1841	2.1619	3.0751	1.0991		1.7884	1.7785
H12	3.3553	4.0511	4.1645	4.3539	2.8108	3.1249	2.6551	2.1714	2.4876	1.0993	1.7884		1.7806
H13	2.6287	3.5609	4.5923	4.8187	3.4811	3.7511	3.8252	2.1590	2.5006	1.0975	1.7785	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.438	O1	C8	H9	109.686
O1	C8	C10	108.501	H2	O1	C8	104.975
O3	C5	H6	105.397	O3	C5	H7	111.507
O3	C5	C8	110.963	H4	O3	C5	107.475
C5	C8	H9	107.826	C5	C8	C10	112.445
H6	C5	H7	108.528	H6	C5	C8	109.391
H7	C5	C8	110.866	C8	C10	H11	110.291
C8	C10	H12	111.034	C8	C10	H13	110.155
H9	C8	C10	108.920	H11	C10	H12	108.878
H11	C10	H13	108.115	H12	C10	H13	108.290

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	O	-0.326
2	H	0.191
3	O	-0.322
4	H	0.200
5	C	0.000
6	H	0.084
7	H	0.054
8	C	0.094
9	H	0.028
10	C	-0.279
11	H	0.091
12	H	0.082
13	H	0.104

	x	y	z	Total
	0.496	-1.559	1.423	2.168
CHELPG
AIM
ESP

	x	y	z
x	7.999	0.210	0.148
y	0.210	7.086	-0.042
z	0.148	-0.042	6.658

<r²>	133.415
(<r²>)^1/2	11.551

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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