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	hartrees
Energy at 0K	-53.644854
Energy at 298.15K	-53.654502
Nuclear repulsion energy	111.290205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3656	3563	8.83
2	A	3616	3524	16.52
3	A	3107	3028	54.49
4	A	3101	3022	24.88
5	A	3083	3005	31.04
6	A	3003	2926	71.17
7	A	2995	2919	9.27
8	A	2933	2858	81.65
9	A	1522	1483	5.29
10	A	1504	1466	7.55
11	A	1496	1458	1.79
12	A	1435	1399	15.83
13	A	1426	1390	17.31
14	A	1380	1345	7.87
15	A	1372	1337	21.82
16	A	1335	1301	26.94
17	A	1273	1240	50.51
18	A	1208	1177	14.84
19	A	1158	1129	6.81
20	A	1078	1050	24.02
21	A	1062	1035	54.10
22	A	996	970	95.48
23	A	943	919	9.85
24	A	907	884	24.40
25	A	829	808	18.96
26	A	523	509	196.03
27	A	495	483	34.69
28	A	467	455	6.05
29	A	349	340	10.98
30	A	285	278	110.92
31	A	238	232	5.36
32	A	206	201	0.76
33	A	136	133	7.31

Atom	x (Å)	y (Å)	z (Å)
O1	-0.430	1.414	-0.157
H2	0.510	1.703	-0.174
O3	1.977	-0.058	-0.007
H4	2.283	-0.227	0.909
C5	0.700	-0.758	-0.265
H6	0.608	-0.775	-1.355
H7	0.733	-1.789	0.118
C8	-0.472	0.035	0.352
H9	-0.347	0.054	1.452
C10	-1.850	-0.543	-0.006
H11	-1.978	-0.577	-1.095
H12	-1.971	-1.556	0.401
H13	-2.636	0.097	0.409

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9833	2.8252	3.3442	2.4503	2.7024	3.4187	1.4704	2.1076	2.4220	2.6908	3.3919	2.6314
H2	0.9833		2.2979	2.8351	2.4698	2.7466	3.5113	2.0056	2.4686	3.2615	3.4979	4.1357	3.5804
O3	2.8252	2.2979		0.9805	1.4797	2.0515	2.1358	2.4772	2.7462	3.8576	4.1351	4.2426	4.6351
H4	3.3442	2.8351	0.9805		2.0414	2.8697	2.3383	2.8223	2.6992	4.2441	4.7215	4.4852	4.9548
C5	2.4503	2.4698	1.4797	2.0414		1.0942	1.1007	1.5436	2.1687	2.5716	2.8093	2.8658	3.5093
H6	2.7024	2.7466	2.0515	2.8697	1.0942		1.7933	2.1764	3.0787	2.8130	2.6062	3.2162	3.7943
H7	3.4187	3.5113	2.1358	2.3383	1.1007	1.7933		2.1988	2.5187	2.8708	3.2083	2.7290	3.8725
C8	1.4704	2.0056	2.4772	2.8223	1.5436	2.1764	2.1988		1.1069	1.5363	2.1766	2.1863	2.1662
H9	2.1076	2.4686	2.7462	2.6992	2.1687	3.0787	2.5187	1.1069		2.1773	3.0897	2.5170	2.5163
C10	2.4220	3.2615	3.8576	4.2441	2.5716	2.8130	2.8708	1.5363	2.1773		1.0970	1.0988	1.0955
H11	2.6908	3.4979	4.1351	4.7215	2.8093	2.6062	3.2083	2.1766	3.0897	1.0970		1.7880	1.7748
H12	3.3919	4.1357	4.2426	4.4852	2.8658	3.2162	2.7290	2.1863	2.5170	1.0988	1.7880		1.7815
H13	2.6314	3.5804	4.6351	4.9548	3.5093	3.7943	3.8725	2.1662	2.5163	1.0955	1.7748	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	108.755	O1	C8	H9	108.909
O1	C8	C10	107.303	H2	O1	C8	108.000
O3	C5	H6	104.707	O3	C5	H7	110.874
O3	C5	C8	110.027	H4	O3	C5	110.503
C5	C8	H9	108.699	C5	C8	C10	113.227
H6	C5	H7	109.583	H6	C5	C8	110.030
H7	C5	C8	111.412	C8	C10	H11	110.377
C8	C10	H12	111.050	C8	C10	H13	109.656
H9	C8	C10	109.861	H11	C10	H12	109.029
H11	C10	H13	108.091	H12	C10	H13	108.568

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

using model chemistry: B3LYP/CEP-121G

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	-0.480
2	H	0.347
3	O	-0.467
4	H	0.338
5	C	-0.258
6	H	0.170
7	H	0.128
8	C	0.154
9	H	0.103
10	C	-0.493
11	H	0.154
12	H	0.132
13	H	0.173

	x	y	z	Total
	0.485	-2.397	1.836	3.058
CHELPG
AIM
ESP

	x	y	z
x	7.166	0.301	0.198
y	0.301	6.455	-0.178
z	0.198	-0.178	6.110

<r²>	114.857
(<r²>)^1/2	10.717

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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