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	hartrees
Energy at 0K	-269.492528
Energy at 298.15K	-269.502427
Nuclear repulsion energy	195.757856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3609	21.02
2	A	3743	3549	49.97
3	A	3174	3010	17.96
4	A	3163	2999	32.22
5	A	3143	2981	23.10
6	A	3083	2924	19.30
7	A	3057	2899	46.03
8	A	2954	2801	84.66
9	A	1535	1456	2.03
10	A	1526	1447	3.02
11	A	1519	1440	6.25
12	A	1480	1403	32.63
13	A	1441	1366	42.20
14	A	1421	1347	15.65
15	A	1409	1336	6.64
16	A	1378	1307	53.22
17	A	1320	1252	45.47
18	A	1246	1181	18.08
19	A	1209	1146	25.87
20	A	1118	1060	33.37
21	A	1108	1051	9.19
22	A	1079	1024	113.89
23	A	961	911	2.98
24	A	941	892	16.30
25	A	869	824	11.62
26	A	571	541	156.70
27	A	528	501	21.58
28	A	486	460	6.09
29	A	366	348	42.44
30	A	350	332	51.39
31	A	252	239	2.89
32	A	230	218	0.34
33	A	158	149	3.99

Atom	x (Å)	y (Å)	z (Å)
O1	-0.402	1.369	-0.156
H2	0.544	1.585	-0.182
O3	1.927	-0.055	-0.004
H4	2.134	-0.117	0.938
C5	0.705	-0.746	-0.223
H6	0.601	-0.821	-1.309
H7	0.734	-1.762	0.193
C8	-0.463	0.051	0.342
H9	-0.366	0.059	1.445
C10	-1.808	-0.541	-0.026
H11	-1.916	-0.587	-1.114
H12	-1.923	-1.548	0.384
H13	-2.612	0.086	0.367

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9705	2.7342	3.1365	2.3884	2.6716	3.3495	1.4102	2.0689	2.3754	2.6531	3.3345	2.6090
H2	0.9705		2.1522	2.5843	2.3364	2.6578	3.3730	1.9078	2.4086	3.1739	3.4115	4.0276	3.5369
O3	2.7342	2.1522		0.9663	1.4210	2.0125	2.0922	2.4177	2.7150	3.7668	4.0358	4.1477	4.5567
H4	3.1365	2.5843	0.9663		1.9455	2.8098	2.2848	2.6699	2.5570	4.0802	4.5645	4.3370	4.7848
C5	2.3884	2.3364	1.4210	1.9455		1.0935	1.0985	1.5235	2.1402	2.5294	2.7731	2.8142	3.4707
H6	2.6716	2.6578	2.0125	2.8098	1.0935		1.7772	2.1503	3.0495	2.7443	2.5361	3.1256	3.7364
H7	3.3495	3.3730	2.0922	2.2848	1.0985	1.7772		2.1785	2.4695	2.8290	3.1800	2.6724	3.8268
C8	1.4102	1.9078	2.4177	2.6699	1.5235	2.1503	2.1785		1.1071	1.5150	2.1540	2.1660	2.1495
H9	2.0689	2.4086	2.7150	2.5570	2.1402	3.0495	2.4695	1.1071		2.1459	3.0611	2.4765	2.4919
C10	2.3754	3.1739	3.7668	4.0802	2.5294	2.7443	2.8290	1.5150	2.1459		1.0940	1.0943	1.0925
H11	2.6531	3.4115	4.0358	4.5645	2.7731	2.5361	3.1800	2.1540	3.0611	1.0940		1.7804	1.7691
H12	3.3345	4.0276	4.1477	4.3370	2.8142	3.1256	2.6724	2.1660	2.4765	1.0943	1.7804		1.7738
H13	2.6090	3.5369	4.5567	4.7848	3.4707	3.7364	3.8268	2.1495	2.4919	1.0925	1.7691	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	108.940	O1	C8	H9	109.960
O1	C8	C10	108.536	H2	O1	C8	105.013
O3	C5	H6	105.588	O3	C5	H7	111.640
O3	C5	C8	110.336	H4	O3	C5	107.641
C5	C8	H9	107.841	C5	C8	C10	112.696
H6	C5	H7	108.336	H6	C5	C8	109.402
H7	C5	C8	111.337	C8	C10	H11	110.258
C8	C10	H12	111.194	C8	C10	H13	109.985
H9	C8	C10	108.851	H11	C10	H12	108.896
H11	C10	H13	108.017	H12	C10	H13	108.411

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

using model chemistry: mPW1PW91/6-31G*

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	O	-0.645
2	H	0.416
3	O	-0.636
4	H	0.411
5	C	-0.113
6	H	0.186
7	H	0.154
8	C	0.089
9	H	0.128
10	C	-0.526
11	H	0.181
12	H	0.164
13	H	0.193

	x	y	z	Total
	0.555	-1.702	1.549	2.368
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	131.179
(<r²>)^1/2	11.453

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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