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	hartrees
Energy at 0K	-269.254799
Energy at 298.15K	-269.264610
Nuclear repulsion energy	194.217124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3613	3593	8.16
2	A	3543	3522	51.55
3	A	3068	3050	14.30
4	A	3042	3024	31.69
5	A	2997	2979	34.22
6	A	2985	2968	20.92
7	A	2961	2944	14.51
8	A	2823	2807	89.20
9	A	1431	1422	7.27
10	A	1417	1409	3.58
11	A	1415	1407	26.07
12	A	1400	1392	55.78
13	A	1372	1364	45.39
14	A	1337	1329	8.57
15	A	1325	1317	4.98
16	A	1263	1256	10.70
17	A	1252	1245	2.98
18	A	1168	1161	15.79
19	A	1124	1118	24.10
20	A	1082	1075	9.12
21	A	1073	1067	126.17
22	A	1032	1026	42.71
23	A	894	889	8.57
24	A	890	885	2.56
25	A	811	807	23.20
26	A	582	578	141.51
27	A	517	514	4.78
28	A	450	447	3.43
29	A	385	383	49.14
30	A	346	344	7.28
31	A	250	248	4.38
32	A	232	230	0.40
33	A	155	154	7.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.299	1.400	0.051
H2	0.512	1.421	1.008
O3	-1.960	-0.118	-0.094
H4	-1.728	0.834	0.003
C5	-0.741	-0.771	0.207
H6	-0.590	-0.895	1.315
H7	-0.779	-1.792	-0.231
C8	0.446	0.020	-0.356
H9	0.345	0.062	-1.462
C10	1.805	-0.548	0.032
H11	1.913	-0.598	1.138
H12	1.937	-1.577	-0.361
H13	2.622	0.085	-0.366

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9808	2.7256	2.1051	2.4120	2.7664	3.3804	1.4459	2.0203	2.4621	2.7886	3.4226	2.7017
H2	0.9808		3.1144	2.5252	2.6497	2.5838	3.6779	1.9567	2.8245	2.5499	2.4609	3.5909	2.8503
O3	2.7256	3.1144		0.9850	1.4154	2.1135	2.0537	2.4249	2.6863	3.7921	4.0925	4.1705	4.5949
H4	2.1051	2.5252	0.9850		1.8956	2.4512	2.8025	2.3496	2.6531	3.7942	4.0739	4.4027	4.4297
C5	2.4120	2.6497	1.4154	1.8956		1.1253	1.1112	1.5338	2.1576	2.5620	2.8178	2.8543	3.5173
H6	2.7664	2.5838	2.1135	2.4512	1.1253		1.7964	2.1686	3.0817	2.7389	2.5263	3.1082	3.7551
H7	3.3804	3.6779	2.0537	2.8025	1.1112	1.7964		2.1910	2.4927	2.8797	3.2465	2.7278	3.8866
C8	1.4459	1.9567	2.4249	2.3496	1.5338	2.1686	2.1910		1.1112	1.5229	2.1825	2.1848	2.1766
H9	2.0203	2.8245	2.6863	2.6531	2.1576	3.0817	2.4927	1.1112		2.1761	3.1066	2.5361	2.5274
C10	2.4621	2.5499	3.7921	3.7942	2.5620	2.7389	2.8797	1.5229	2.1761		1.1121	1.1094	1.1073
H11	2.7886	2.4609	4.0925	4.0739	2.8178	2.5263	3.2465	2.1825	3.1066	1.1121		1.7903	1.7975
H12	3.4226	3.5909	4.1705	4.4027	2.8543	3.1082	2.7278	2.1848	2.5361	1.1094	1.7903		1.7972
H13	2.7017	2.8503	4.5949	4.4297	3.5173	3.7551	3.8866	2.1766	2.5274	1.1073	1.7975	1.7972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	108.054	O1	C8	H9	103.611
O1	C8	C10	112.033	H2	O1	C8	105.881
O3	C5	H6	112.075	O3	C5	H7	108.145
O3	C5	C8	110.554	H4	O3	C5	102.841
C5	C8	H9	108.256	C5	C8	C10	113.889
H6	C5	H7	106.876	H6	C5	C8	108.300
H7	C5	C8	110.845	C8	C10	H11	110.880
C8	C10	H12	111.229	C8	C10	H13	110.699
H9	C8	C10	110.428	H11	C10	H12	107.394
H11	C10	H13	108.169	H12	C10	H13	108.339

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

using model chemistry: PBEPBE/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	-0.247
2	H	0.140
3	O	-0.247
4	H	0.127
5	C	0.140
6	H	-0.010
7	H	0.024
8	C	-0.029
9	H	0.027
10	C	-0.029
11	H	0.024
12	H	0.038
13	H	0.041

	x	y	z	Total
	2.023	-0.207	1.090	2.307
CHELPG
AIM
ESP

	x	y	z
x	7.060	-0.197	0.113
y	-0.197	6.505	0.080
z	0.113	0.080	6.051

<r²>	132.619
(<r²>)^1/2	11.516

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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