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	hartrees
Energy at 0K	-269.558502
Energy at 298.15K	-269.568407
Nuclear repulsion energy	195.916115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3842	3667	14.84
2	A	3782	3610	35.74
3	A	3149	3006	24.26
4	A	3140	2997	49.97
5	A	3129	2986	15.60
6	A	3064	2924	24.02
7	A	3043	2904	49.45
8	A	2945	2811	87.23
9	A	1523	1454	2.41
10	A	1510	1441	6.67
11	A	1504	1435	6.59
12	A	1472	1405	33.65
13	A	1432	1366	53.83
14	A	1415	1350	4.86
15	A	1400	1337	3.69
16	A	1372	1309	49.35
17	A	1311	1251	48.50
18	A	1243	1186	20.56
19	A	1197	1143	24.42
20	A	1111	1060	38.21
21	A	1103	1053	6.24
22	A	1075	1026	120.60
23	A	955	911	3.61
24	A	935	892	18.14
25	A	865	825	12.77
26	A	568	542	171.79
27	A	525	501	27.34
28	A	484	462	5.92
29	A	366	349	35.05
30	A	346	330	65.22
31	A	252	240	3.44
32	A	226	215	0.45
33	A	159	152	4.45

Atom	x (Å)	y (Å)	z (Å)
O1	-0.413	1.367	-0.156
H2	0.520	1.611	-0.170
O3	1.928	-0.051	0.003
H4	2.152	-0.142	0.933
C5	0.707	-0.739	-0.233
H6	0.610	-0.798	-1.319
H7	0.738	-1.758	0.170
C8	-0.461	0.048	0.339
H9	-0.355	0.060	1.439
C10	-1.803	-0.548	-0.021
H11	-1.922	-0.585	-1.106
H12	-1.913	-1.557	0.381
H13	-2.606	0.071	0.382

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9639	2.7414	3.1685	2.3865	2.6616	3.3468	1.4103	2.0636	2.3699	2.6442	3.3304	2.6039
H2	0.9639		2.1852	2.6367	2.3579	2.6698	3.3935	1.9144	2.4001	3.1740	3.4147	4.0321	3.5279
O3	2.7414	2.1852		0.9601	1.4208	2.0101	2.0876	2.4145	2.6987	3.7636	4.0418	4.1426	4.5512
H4	3.1685	2.6367	0.9601		1.9496	2.8059	2.2785	2.6862	2.5648	4.0879	4.5766	4.3389	4.7940
C5	2.3865	2.3579	1.4208	1.9496		1.0916	1.0969	1.5200	2.1355	2.5262	2.7744	2.8127	3.4655
H6	2.6616	2.6698	2.0101	2.8059	1.0916		1.7765	2.1471	3.0449	2.7513	2.5499	3.1358	3.7403
H7	3.3468	3.3935	2.0876	2.2785	1.0969	1.7765		2.1746	2.4718	2.8213	3.1750	2.6669	3.8175
C8	1.4103	1.9144	2.4145	2.6862	1.5200	2.1471	2.1746		1.1055	1.5111	2.1498	2.1643	2.1452
H9	2.0636	2.4001	2.6987	2.5648	2.1355	3.0449	2.4718	1.1055		2.1444	3.0578	2.4822	2.4874
C10	2.3699	3.1740	3.7636	4.0879	2.5262	2.7513	2.8213	1.5111	2.1444		1.0921	1.0926	1.0906
H11	2.6442	3.4147	4.0418	4.5766	2.7744	2.5499	3.1750	2.1498	3.0578	1.0921		1.7768	1.7641
H12	3.3304	4.0321	4.1426	4.3389	2.8127	3.1358	2.6669	2.1643	2.4822	1.0926	1.7768		1.7694
H13	2.6039	3.5279	4.5512	4.7940	3.4655	3.7403	3.8175	2.1452	2.4874	1.0906	1.7641	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.003	O1	C8	H9	109.628
O1	C8	C10	108.383	H2	O1	C8	105.952
O3	C5	H6	105.524	O3	C5	H7	111.380
O3	C5	C8	110.328	H4	O3	C5	108.380
C5	C8	H9	107.807	C5	C8	C10	112.898
H6	C5	H7	108.539	H6	C5	C8	109.501
H7	C5	C8	111.372	C8	C10	H11	110.305
C8	C10	H12	111.442	C8	C10	H13	110.036
H9	C8	C10	109.090	H11	C10	H12	108.840
H11	C10	H13	107.839	H12	C10	H13	108.280

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

using model chemistry: mPW1PW91/6-311G*

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	-0.575
2	H	0.399
3	O	-0.570
4	H	0.393
5	C	-0.249
6	H	0.227
7	H	0.202
8	C	-0.029
9	H	0.174
10	C	-0.653
11	H	0.226
12	H	0.213
13	H	0.240

	x	y	z	Total
	0.621	-1.747	1.652	2.483
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>	131.446
(<r²>)^1/2	11.465

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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