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	hartrees
Energy at 0K	-269.249810
Energy at 298.15K	-269.259606
Nuclear repulsion energy	194.287771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3688	3638	10.41
2	A	3598	3548	44.88
3	A	3081	3038	16.47
4	A	3072	3029	26.31
5	A	3036	2994	25.13
6	A	2990	2949	17.37
7	A	2946	2906	50.89
8	A	2829	2790	88.31
9	A	1467	1447	1.49
10	A	1453	1433	3.69
11	A	1449	1429	6.44
12	A	1412	1392	41.02
13	A	1373	1354	45.53
14	A	1357	1338	7.40
15	A	1341	1323	5.65
16	A	1318	1300	49.89
17	A	1267	1249	30.18
18	A	1191	1175	14.43
19	A	1147	1131	25.02
20	A	1064	1050	22.22
21	A	1061	1047	10.55
22	A	1020	1006	110.08
23	A	916	904	5.16
24	A	899	886	15.33
25	A	832	820	11.89
26	A	582	574	140.79
27	A	517	510	5.98
28	A	471	465	8.91
29	A	366	361	74.16
30	A	350	345	7.57
31	A	247	244	2.58
32	A	222	219	0.23
33	A	157	155	4.34

Atom	x (Å)	y (Å)	z (Å)
O1	-0.391	1.382	-0.156
H2	0.573	1.561	-0.188
O3	1.941	-0.058	-0.010
H4	2.122	-0.089	0.949
C5	0.704	-0.761	-0.217
H6	0.598	-0.849	-1.311
H7	0.732	-1.781	0.215
C8	-0.469	0.051	0.346
H9	-0.376	0.051	1.461
C10	-1.825	-0.533	-0.031
H11	-1.929	-0.577	-1.128
H12	-1.949	-1.549	0.380
H13	-2.633	0.101	0.363

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9815	2.7447	3.1146	2.4071	2.6996	3.3767	1.4239	2.0941	2.3954	2.6733	3.3615	2.6337
H2	0.9815		2.1267	2.5324	2.3255	2.6591	3.3700	1.9105	2.4284	3.1876	3.4231	4.0437	3.5660
O3	2.7447	2.1267		0.9761	1.4376	2.0313	2.1175	2.4389	2.7461	3.7958	4.0619	4.1839	4.5923
H4	3.1146	2.5324	0.9761		1.9544	2.8303	2.3096	2.6641	2.5532	4.0907	4.5784	4.3614	4.7950
C5	2.4071	2.3255	1.4376	1.9544		1.1033	1.1084	1.5341	2.1540	2.5460	2.7926	2.8312	3.4955
H6	2.6996	2.6591	2.0313	2.8303	1.1033		1.7937	2.1668	3.0728	2.7579	2.5479	3.1360	3.7608
H7	3.3767	3.3700	2.1175	2.3096	1.1084	1.7937		2.1949	2.4768	2.8552	3.2143	2.6953	3.8584
C8	1.4239	1.9105	2.4389	2.6641	1.5341	2.1668	2.1949		1.1189	1.5236	2.1674	2.1794	2.1647
H9	2.0941	2.4284	2.7461	2.5532	2.1540	3.0728	2.4768	1.1189		2.1605	3.0835	2.4901	2.5111
C10	2.3954	3.1876	3.7958	4.0907	2.5460	2.7579	2.8552	1.5236	2.1605		1.1022	1.1025	1.1007
H11	2.6733	3.4231	4.0619	4.5784	2.7926	2.5479	3.2143	2.1674	3.0835	1.1022		1.7937	1.7824
H12	3.3615	4.0437	4.1839	4.3614	2.8312	3.1360	2.6953	2.1794	2.4901	1.1025	1.7937		1.7862
H13	2.6337	3.5660	4.5923	4.7950	3.4955	3.7608	3.8584	2.1647	2.5111	1.1007	1.7824	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	108.865	O1	C8	H9	110.307
O1	C8	C10	108.668	H2	O1	C8	103.635
O3	C5	H6	105.389	O3	C5	H7	111.892
O3	C5	C8	110.265	H4	O3	C5	106.565
C5	C8	H9	107.534	C5	C8	C10	112.742
H6	C5	H7	108.387	H6	C5	C8	109.397
H7	C5	C8	111.300	C8	C10	H11	110.229
C8	C10	H12	111.167	C8	C10	H13	110.106
H9	C8	C10	108.719	H11	C10	H12	108.901
H11	C10	H13	108.018	H12	C10	H13	108.340

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

using model chemistry: PBEPBE/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	-0.512
2	H	0.302
3	O	-0.508
4	H	0.307
5	C	-0.022
6	H	0.133
7	H	0.101
8	C	0.108
9	H	0.074
10	C	-0.364
11	H	0.129
12	H	0.114
13	H	0.138

	x	y	z	Total
	0.536	-1.576	1.436	2.199
CHELPG
AIM
ESP

	x	y	z
x	6.896	0.220	0.172
y	0.220	6.147	-0.110
z	0.172	-0.110	5.797

<r²>	132.758
(<r²>)^1/2	11.522

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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