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	hartrees
Energy at 0K	-269.231164
Energy at 298.15K	-269.240946
Nuclear repulsion energy	194.239045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3554	8.80
2	A	3520	3462	43.74
3	A	3079	3028	17.65
4	A	3069	3019	29.45
5	A	3043	2993	23.99
6	A	2992	2942	18.31
7	A	2952	2904	52.16
8	A	2831	2785	91.26
9	A	1484	1460	1.71
10	A	1469	1445	4.26
11	A	1465	1441	5.46
12	A	1424	1401	46.03
13	A	1386	1363	44.44
14	A	1370	1347	9.59
15	A	1349	1327	5.17
16	A	1328	1306	51.79
17	A	1275	1254	28.02
18	A	1199	1179	14.45
19	A	1151	1132	22.30
20	A	1070	1053	22.87
21	A	1064	1046	11.32
22	A	1022	1005	107.02
23	A	921	906	5.74
24	A	903	888	15.29
25	A	835	821	11.97
26	A	591	581	145.59
27	A	518	510	5.59
28	A	473	466	8.77
29	A	364	358	73.85
30	A	349	343	10.44
31	A	247	243	2.38
32	A	220	216	0.26
33	A	153	151	4.51

Atom	x (Å)	y (Å)	z (Å)
O1	-0.386	1.381	-0.156
H2	0.584	1.554	-0.188
O3	1.940	-0.058	-0.011
H4	2.122	-0.090	0.951
C5	0.703	-0.764	-0.216
H6	0.599	-0.853	-1.310
H7	0.735	-1.783	0.220
C8	-0.470	0.050	0.346
H9	-0.377	0.052	1.462
C10	-1.828	-0.529	-0.032
H11	-1.931	-0.575	-1.130
H12	-1.957	-1.544	0.382
H13	-2.635	0.111	0.360

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9859	2.7380	3.1111	2.4053	2.7002	3.3772	1.4244	2.0935	2.3961	2.6754	3.3631	2.6335
H2	0.9859		2.1129	2.5229	2.3204	2.6554	3.3648	1.9124	2.4296	3.1905	3.4264	4.0467	3.5697
O3	2.7380	2.1129		0.9800	1.4389	2.0296	2.1167	2.4385	2.7476	3.7966	4.0617	4.1884	4.5921
H4	3.1111	2.5229	0.9800		1.9575	2.8319	2.3080	2.6660	2.5553	4.0943	4.5819	4.3678	4.7978
C5	2.4053	2.3204	1.4389	1.9575		1.1034	1.1090	1.5343	2.1553	2.5476	2.7938	2.8349	3.4974
H6	2.7002	2.6554	2.0296	2.8319	1.1034		1.7959	2.1689	3.0753	2.7614	2.5510	3.1416	3.7646
H7	3.3772	3.3648	2.1167	2.3080	1.1090	1.7959		2.1978	2.4793	2.8641	3.2231	2.7070	3.8678
C8	1.4244	1.9124	2.4385	2.6660	1.5343	2.1689	2.1978		1.1193	1.5238	2.1687	2.1801	2.1652
H9	2.0935	2.4296	2.7476	2.5553	2.1553	3.0753	2.4793	1.1193		2.1618	3.0858	2.4916	2.5125
C10	2.3961	3.1905	3.7966	4.0943	2.5476	2.7614	2.8641	1.5238	2.1618		1.1034	1.1037	1.1019
H11	2.6754	3.4264	4.0617	4.5819	2.7938	2.5510	3.2231	2.1687	3.0858	1.1034		1.7959	1.7845
H12	3.3631	4.0467	4.1884	4.3678	2.8349	3.1416	2.7070	2.1801	2.4916	1.1037	1.7959		1.7885
H13	2.6335	3.5697	4.5921	4.7978	3.4974	3.7646	3.8678	2.1652	2.5125	1.1019	1.7845	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	108.720	O1	C8	H9	110.205
O1	C8	C10	108.685	H2	O1	C8	103.521
O3	C5	H6	105.181	O3	C5	H7	111.707
O3	C5	C8	110.164	H4	O3	C5	106.504
C5	C8	H9	107.598	C5	C8	C10	112.833
H6	C5	H7	108.536	H6	C5	C8	109.544
H7	C5	C8	111.487	C8	C10	H11	110.250
C8	C10	H12	111.139	C8	C10	H13	110.059
H9	C8	C10	108.789	H11	C10	H12	108.919
H11	C10	H13	108.030	H12	C10	H13	108.365

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

using model chemistry: PBEPBEultrafine/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	-0.594
2	H	0.387
3	O	-0.580
4	H	0.389
5	C	-0.115
6	H	0.170
7	H	0.139
8	C	0.090
9	H	0.108
10	C	-0.490
11	H	0.167
12	H	0.152
13	H	0.177

	x	y	z	Total
	0.555	-1.609	1.468	2.247
CHELPG
AIM
ESP

	x	y	z
x	6.805	0.211	0.171
y	0.211	6.075	-0.116
z	0.171	-0.116	5.728

<r²>	132.790
(<r²>)^1/2	11.523

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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