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	hartrees
Energy at 0K	-269.363088
Energy at 298.15K	-269.372706
HF Energy	-269.363088
Nuclear repulsion energy	194.144675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3705	3661	19.76
2	A	3636	3592	42.22
3	A	3057	3020	15.78
4	A	3048	3011	26.11
5	A	3016	2980	21.22
6	A	2975	2939	18.32
7	A	2938	2902	46.07
8	A	2842	2808	71.98
9	A	1449	1431	2.41
10	A	1436	1419	6.45
11	A	1430	1413	3.02
12	A	1387	1370	32.54
13	A	1357	1341	38.77
14	A	1345	1329	5.96
15	A	1324	1308	1.66
16	A	1300	1284	30.58
17	A	1250	1235	37.29
18	A	1182	1168	14.03
19	A	1131	1117	23.18
20	A	1055	1042	11.84
21	A	1048	1035	29.69
22	A	1007	995	114.79
23	A	907	896	6.48
24	A	887	876	15.96
25	A	824	814	14.30
26	A	525	518	73.78
27	A	489	483	63.95
28	A	465	460	4.32
29	A	348	344	15.57
30	A	311	307	63.19
31	A	238	235	3.03
32	A	211	209	0.31
33	A	145	143	4.28

Atom	x (Å)	y (Å)	z (Å)
O1	-0.432	1.388	-0.156
H2	0.510	1.642	-0.164
O3	1.956	-0.054	-0.005
H4	2.170	-0.119	0.941
C5	0.712	-0.742	-0.226
H6	0.609	-0.814	-1.318
H7	0.740	-1.764	0.191
C8	-0.468	0.049	0.340
H9	-0.367	0.064	1.448
C10	-1.811	-0.565	-0.024
H11	-1.921	-0.612	-1.117
H12	-1.908	-1.579	0.388
H13	-2.627	0.050	0.375

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9760	2.7936	3.2008	2.4192	2.6995	3.3809	1.4280	2.0808	2.3941	2.6726	3.3582	2.6250
H2	0.9760		2.2339	2.6601	2.3934	2.7162	3.4321	1.9356	2.4201	3.2057	3.4501	4.0653	3.5593
O3	2.7936	2.2339		0.9713	1.4384	2.0294	2.1072	2.4501	2.7416	3.8010	4.0721	4.1723	4.5998
H4	3.2008	2.6601	0.9713		1.9681	2.8324	2.3044	2.7105	2.5933	4.1202	4.6060	4.3665	4.8334
C5	2.4192	2.3934	1.4384	1.9681		1.0997	1.1041	1.5293	2.1480	2.5372	2.7834	2.8182	3.4843
H6	2.6995	2.7162	2.0294	2.8324	1.0997		1.7881	2.1575	3.0616	2.7551	2.5465	3.1351	3.7532
H7	3.3809	3.4321	2.1072	2.3044	1.1041	1.7881		2.1839	2.4786	2.8271	3.1817	2.6620	3.8294
C8	1.4280	1.9356	2.4501	2.7105	1.5293	2.1575	2.1839		1.1125	1.5210	2.1616	2.1744	2.1597
H9	2.0808	2.4201	2.7416	2.5933	2.1480	3.0616	2.4786	1.1125		2.1557	3.0741	2.4894	2.5023
C10	2.3941	3.2057	3.8010	4.1202	2.5372	2.7551	2.8271	1.5210	2.1557		1.0988	1.0990	1.0973
H11	2.6726	3.4501	4.0721	4.6060	2.7834	2.5465	3.1817	2.1616	3.0741	1.0988		1.7883	1.7779
H12	3.3582	4.0653	4.1723	4.3665	2.8182	3.1351	2.6620	2.1744	2.4894	1.0990	1.7883		1.7808
H13	2.6250	3.5593	4.5998	4.8334	3.4843	3.7532	3.8294	2.1597	2.5023	1.0973	1.7779	1.7808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.727	O1	C8	H9	109.352
O1	C8	C10	108.510	H2	O1	C8	105.708
O3	C5	H6	105.404	O3	C5	H7	111.271
O3	C5	C8	111.257	H4	O3	C5	107.943
C5	C8	H9	107.746	C5	C8	C10	112.566
H6	C5	H7	108.461	H6	C5	C8	109.209
H7	C5	C8	111.029	C8	C10	H11	110.150
C8	C10	H12	111.157	C8	C10	H13	110.096
H9	C8	C10	108.897	H11	C10	H12	108.909
H11	C10	H13	108.105	H12	C10	H13	108.348

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.323
2	H	0.186
3	O	-0.327
4	H	0.193
5	C	-0.018
6	H	0.081
7	H	0.063
8	C	0.127
9	H	0.027
10	C	-0.247
11	H	0.076
12	H	0.068
13	H	0.093

	x	y	z	Total
	0.450	-1.612	1.447	2.212
CHELPG
AIM
ESP

	x	y	z
x	8.164	0.210	0.140
y	0.210	7.269	-0.044
z	0.140	-0.044	6.796

<r²>	133.752
(<r²>)^1/2	11.565

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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