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	hartrees
Energy at 0K	-269.549916
Energy at 298.15K	-269.559671
Nuclear repulsion energy	195.057220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3844	3683	20.20
2	A	3816	3657	49.75
3	A	3157	3025	17.29
4	A	3133	3002	44.01
5	A	3111	2981	19.21
6	A	3094	2965	14.14
7	A	3049	2922	16.70
8	A	2981	2857	63.56
9	A	1487	1425	3.52
10	A	1475	1414	7.10
11	A	1471	1410	6.21
12	A	1434	1374	33.26
13	A	1417	1358	54.53
14	A	1390	1332	11.20
15	A	1371	1314	10.32
16	A	1312	1258	2.69
17	A	1289	1235	8.39
18	A	1208	1157	19.02
19	A	1176	1127	37.51
20	A	1121	1074	35.36
21	A	1114	1067	109.37
22	A	1065	1021	50.51
23	A	931	892	6.11
24	A	921	882	2.95
25	A	842	807	23.43
26	A	537	515	47.34
27	A	482	462	116.32
28	A	460	441	2.17
29	A	373	357	16.17
30	A	313	300	48.65
31	A	247	237	1.74
32	A	220	211	0.25
33	A	140	134	8.65

Atom	x (Å)	y (Å)	z (Å)
O1	0.355	1.399	0.054
H2	0.626	1.459	0.976
O3	-1.968	-0.120	-0.110
H4	-1.829	0.830	-0.011
C5	-0.744	-0.733	0.230
H6	-0.630	-0.803	1.329
H7	-0.771	-1.755	-0.168
C8	0.440	0.028	-0.348
H9	0.329	0.063	-1.440
C10	1.775	-0.591	0.020
H11	1.904	-0.630	1.112
H12	1.848	-1.617	-0.361
H13	2.598	-0.006	-0.404

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9632	2.7805	2.2580	2.4050	2.7289	3.3567	1.4304	2.0037	2.4443	2.7634	3.3904	2.6859
H2	0.9632		3.2247	2.7193	2.6904	2.6115	3.6870	1.9580	2.8059	2.5371	2.4534	3.5702	2.8185
O3	2.7805	3.2247		0.9650	1.4095	2.0799	2.0271	2.4241	2.6604	3.7744	4.0920	4.1062	4.5771
H4	2.2580	2.7193	0.9650		1.9169	2.4288	2.7975	2.4296	2.6990	3.8737	4.1626	4.4300	4.5225
C5	2.4050	2.6904	1.4095	1.9169		1.1072	1.0978	1.5218	2.1385	2.5321	2.7936	2.8019	3.4793
H6	2.7289	2.6115	2.0799	2.4288	1.1072		1.7796	2.1557	3.0553	2.7459	2.5491	3.1075	3.7498
H7	3.3567	3.6870	2.0271	2.7975	1.0978	1.7796		2.1637	2.4768	2.8061	3.1720	2.6295	3.8040
C8	1.4304	1.9580	2.4241	2.4296	1.5218	2.1557	2.1637		1.0983	1.5168	2.1697	2.1654	2.1593
H9	2.0037	2.8059	2.6604	2.6990	2.1385	3.0553	2.4768	1.0983		2.1565	3.0779	2.5084	2.4954
C10	2.4443	2.5371	3.7744	3.8737	2.5321	2.7459	2.8061	1.5168	2.1565		1.0999	1.0975	1.0957
H11	2.7634	2.4534	4.0920	4.1626	2.7936	2.5491	3.1720	2.1697	3.0779	1.0999		1.7743	1.7807
H12	3.3904	3.5702	4.1062	4.4300	2.8019	3.1075	2.6295	2.1654	2.5084	1.0975	1.7743		1.7781
H13	2.6859	2.8185	4.5771	4.5225	3.4793	3.7498	3.8040	2.1593	2.4954	1.0957	1.7807	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.065	O1	C8	H9	104.039
O1	C8	C10	112.036	H2	O1	C8	108.182
O3	C5	H6	110.899	O3	C5	H7	107.246
O3	C5	C8	111.522	H4	O3	C5	106.146
C5	C8	H9	108.321	C5	C8	C10	112.881
H6	C5	H7	107.621	H6	C5	C8	109.142
H7	C5	C8	110.325	C8	C10	H11	111.028
C8	C10	H12	110.831	C8	C10	H13	110.453
H9	C8	C10	110.071	H11	C10	H12	107.698
H11	C10	H13	108.391	H12	C10	H13	108.334

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.603
2	H	0.146
3	O	-0.561
4	H	0.156
5	C	1.144
6	H	-0.254
7	H	-0.261
8	C	0.366
9	H	-0.408
10	C	0.591
11	H	-0.134
12	H	-0.089
13	H	-0.095

	x	y	z	Total
	2.204	-0.516	1.187	2.556
CHELPG
AIM
ESP

	x	y	z
x	7.984	-0.186	0.103
y	-0.186	7.319	0.026
z	0.103	0.026	6.765

<r²>	132.612
(<r²>)^1/2	11.516

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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