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	hartrees
Energy at 0K	-269.254924
Energy at 298.15K	-269.264687
HF Energy	-269.254924
Nuclear repulsion energy	196.005052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3844	3653	34.33
2	A	3763	3576	45.41
3	A	3171	3013	16.66
4	A	3160	3003	28.53
5	A	3079	2926	16.69
6	A	3075	2922	66.68
7	A	3026	2876	49.26
8	A	3000	2851	42.45
9	A	1537	1460	5.33
10	A	1530	1454	2.03
11	A	1515	1440	8.39
12	A	1485	1411	24.15
13	A	1459	1386	6.12
14	A	1417	1346	4.10
15	A	1404	1334	55.16
16	A	1314	1249	63.26
17	A	1283	1219	6.80
18	A	1273	1210	35.28
19	A	1194	1135	37.55
20	A	1133	1077	25.95
21	A	1124	1068	48.49
22	A	1090	1036	79.32
23	A	960	912	6.32
24	A	959	912	6.65
25	A	863	820	7.37
26	A	534	507	41.26
27	A	504	479	105.79
28	A	479	455	13.83
29	A	366	348	10.32
30	A	271	258	100.84
31	A	256	243	16.02
32	A	229	218	0.59
33	A	157	149	3.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.799	-0.555	0.041
C2	0.467	0.055	-0.343
C3	-0.709	-0.745	0.192
O4	-1.875	-0.015	-0.157
O5	0.415	1.364	0.180
H6	-0.513	1.632	0.087
H7	-2.613	-0.346	0.369
H8	-0.609	-0.835	1.285
H9	-0.720	-1.755	-0.244
H10	0.378	0.080	-1.443
H11	1.893	-0.609	1.132
H12	1.908	-1.562	-0.375
H13	2.615	0.066	-0.338

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5143	2.5197	3.7188	2.3704	3.1828	4.4291	2.7241	2.8055	2.1507	1.0955	1.0954	1.0938
C2	1.5143		1.5195	2.3507	1.4107	1.9058	3.1867	2.1441	2.1675	1.1045	2.1559	2.1658	2.1483
C3	2.5197	1.5195		1.4189	2.3897	2.3868	1.9533	1.1008	1.1009	2.1297	2.7701	2.7993	3.4628
O4	3.7188	2.3507	1.4189		2.6944	2.1511	0.9643	2.0862	2.0901	2.5965	4.0266	4.0925	4.4950
O5	2.3704	1.4107	2.3897	2.6944		0.9701	3.4827	2.6654	3.3468	2.0701	2.6431	3.3318	2.6071
H6	3.1828	1.9058	2.3868	2.1511	0.9701		2.8984	2.7436	3.4097	2.3549	3.4501	4.0342	3.5243
H7	4.4291	3.1867	1.9533	0.9643	3.4827	2.8984		2.2572	2.4378	3.5231	4.5781	4.7399	5.2921
H8	2.7241	2.1441	1.1008	2.0862	2.6654	2.7436	2.2572		1.7879	3.0416	2.5170	3.1007	3.7203
H9	2.8055	2.1675	1.1009	2.0901	3.3468	3.4097	2.4378	1.7879		2.4521	3.1685	2.6384	3.8021
H10	2.1507	1.1045	2.1297	2.5965	2.0701	2.3549	3.5231	3.0416	2.4521		3.0658	2.4851	2.4953
H11	1.0955	2.1559	2.7701	4.0266	2.6431	3.4501	4.5781	2.5170	3.1685	3.0658		1.7829	1.7711
H12	1.0954	2.1658	2.7993	4.0925	3.3318	4.0342	4.7399	3.1007	2.6384	2.4851	1.7829		1.7760
H13	1.0938	2.1483	3.4628	4.4950	2.6071	3.5243	5.2921	3.7203	3.8021	2.4953	1.7711	1.7760

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	52.171	O1	C8	H9	73.623
O1	C8	C10	43.368	H2	O1	C8	51.668
O3	C5	H6	78.113	O3	C5	H7	32.589
O3	C5	C8	24.377	H4	O3	C5	86.076
C5	C8	H9	95.419	C5	C8	C10	41.890
H6	C5	H7	46.293	H6	C5	C8	84.247
H7	C5	C8	40.400	C8	C10	H11	48.675
C8	C10	H12	67.389	C8	C10	H13	83.809
H9	C8	C10	53.726	H11	C10	H12	35.558
H11	C10	H13	35.290	H12	C10	H13	41.782

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

using model chemistry: PBE1PBE/6-31G*

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	C	-0.530
2	C	0.093
3	C	-0.102
4	O	-0.649
5	O	-0.646
6	H	0.420
7	H	0.419
8	H	0.155
9	H	0.150
10	H	0.153
11	H	0.178
12	H	0.166
13	H	0.193

	x	y	z	Total
	-1.501	-1.966	0.621	2.550
CHELPG
AIM
ESP

	x	y	z
x	6.612	-0.157	-0.144
y	-0.157	5.792	0.019
z	-0.144	0.019	5.256

<r²>	130.646
(<r²>)^1/2	11.430

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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