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	hartrees
Energy at 0K	-269.400563
Energy at 298.15K	-269.410353
HF Energy	-269.400563
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3646	3574	8.22
2	A	3582	3512	35.72
3	A	3085	3024	26.71
4	A	3074	3014	45.16
5	A	3059	2999	23.15
6	A	2998	2940	24.66
7	A	2959	2901	62.45
8	A	2846	2790	100.77
9	A	1505	1475	1.73
10	A	1491	1462	2.96
11	A	1486	1457	3.21
12	A	1436	1408	37.36
13	A	1408	1380	37.16
14	A	1390	1363	16.86
15	A	1369	1342	5.97
16	A	1345	1318	49.70
17	A	1291	1265	36.80
18	A	1214	1191	15.29
19	A	1152	1130	18.75
20	A	1082	1061	14.08
21	A	1062	1041	26.84
22	A	1018	998	111.54
23	A	928	910	6.46
24	A	910	892	16.30
25	A	834	818	13.62
26	A	564	553	148.15
27	A	515	505	12.80
28	A	478	469	7.08
29	A	365	358	70.99
30	A	352	345	13.25
31	A	248	243	3.17
32	A	223	219	0.26
33	A	153	150	3.44

Atom	x (Å)	y (Å)	z (Å)
O1	-0.413	1.386	-0.158
H2	0.543	1.594	-0.185
O3	1.950	-0.058	-0.003
H4	2.120	-0.091	0.956
C5	0.709	-0.751	-0.226
H6	0.612	-0.824	-1.318
H7	0.734	-1.773	0.194
C8	-0.467	0.052	0.343
H9	-0.367	0.057	1.453
C10	-1.819	-0.551	-0.026
H11	-1.927	-0.599	-1.119
H12	-1.922	-1.564	0.388
H13	-2.631	0.072	0.371

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9788	2.7741	3.1368	2.4149	2.6981	3.3790	1.4259	2.0887	2.3966	2.6757	3.3587	2.6314
H2	0.9788		2.1783	2.5750	2.3517	2.6713	3.3939	1.9180	2.4238	3.1944	3.4332	4.0477	3.5637
O3	2.7741	2.1783		0.9748	1.4389	2.0269	2.1117	2.4451	2.7393	3.8014	4.0714	4.1738	4.5986
H4	3.1368	2.5750	0.9748		1.9559	2.8262	2.3091	2.6631	2.5406	4.0857	4.5770	4.3401	4.7900
C5	2.4149	2.3517	1.4389	1.9559		1.0987	1.1052	1.5345	2.1525	2.5441	2.7879	2.8222	3.4920
H6	2.6981	2.6713	2.0269	2.8262	1.0987		1.7899	2.1663	3.0684	2.7662	2.5567	3.1436	3.7647
H7	3.3790	3.3939	2.1117	2.3091	1.1052	1.7899		2.1899	2.4791	2.8389	3.1913	2.6714	3.8418
C8	1.4259	1.9180	2.4451	2.6631	1.5345	2.1663	2.1899		1.1144	1.5252	2.1667	2.1753	2.1639
H9	2.0887	2.4238	2.7393	2.5406	2.1525	3.0684	2.4791	1.1144		2.1602	3.0795	2.4867	2.5095
C10	2.3966	3.1944	3.8014	4.0857	2.5441	2.7662	2.8389	1.5252	2.1602		1.0994	1.1001	1.0981
H11	2.6757	3.4332	4.0714	4.5770	2.7879	2.5567	3.1913	2.1667	3.0795	1.0994		1.7898	1.7799
H12	3.3587	4.0477	4.1738	4.3401	2.8222	3.1436	2.6714	2.1753	2.4867	1.1001	1.7898		1.7839
H13	2.6314	3.5637	4.5986	4.7900	3.4920	3.7647	3.8418	2.1639	2.5095	1.0981	1.7799	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.473	O1	C8	H9	109.650
O1	C8	C10	108.489	H2	O1	C8	104.377
O3	C5	H6	105.093	O3	C5	H7	111.534
O3	C5	C8	110.935	H4	O3	C5	106.875
C5	C8	H9	107.610	C5	C8	C10	112.722
H6	C5	H7	108.440	H6	C5	C8	109.375
H7	C5	C8	111.235	C8	C10	H11	110.145
C8	C10	H12	111.075	C8	C10	H13	110.127
H9	C8	C10	108.864	H11	C10	H12	108.902
H11	C10	H13	108.083	H12	C10	H13	108.435

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

using model chemistry: B97D3/6-31G*

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	-0.614
2	H	0.391
3	O	-0.601
4	H	0.389
5	C	-0.080
6	H	0.162
7	H	0.129
8	C	0.118
9	H	0.100
10	C	-0.463
11	H	0.159
12	H	0.142
13	H	0.169

	x	y	z	Total
	0.486	-1.586	1.478	2.221
CHELPG
AIM
ESP

	x	y	z
x	6.718	0.228	0.167
y	0.228	6.025	-0.112
z	0.167	-0.112	5.681

<r²>	133.188
(<r²>)^1/2	11.541

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

using model chemistry: B97D3/6-31G*

States and conformations

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