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	hartrees
Energy at 0K	-267.956218
Energy at 298.15K	-267.966197
Nuclear repulsion energy	194.924064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3516	3357	3.32
2	A	3384	3231	49.34
3	A	3165	3022	20.73
4	A	3159	3017	30.39
5	A	3154	3012	4.72
6	A	3077	2938	22.48
7	A	3072	2933	25.16
8	A	2966	2832	71.15
9	A	1562	1492	5.90
10	A	1542	1473	5.87
11	A	1537	1468	8.92
12	A	1478	1411	76.06
13	A	1452	1386	17.46
14	A	1398	1335	16.57
15	A	1388	1326	26.95
16	A	1379	1317	29.67
17	A	1335	1275	19.07
18	A	1236	1180	16.45
19	A	1171	1118	5.34
20	A	1105	1055	16.94
21	A	1071	1023	39.02
22	A	1014	969	62.31
23	A	955	912	10.64
24	A	924	882	19.40
25	A	856	818	11.65
26	A	705	673	160.99
27	A	523	500	14.23
28	A	464	444	21.50
29	A	378	361	93.36
30	A	362	345	9.55
31	A	272	259	1.38
32	A	220	210	0.32
33	A	158	151	5.27

Atom	x (Å)	y (Å)	z (Å)
O1	-0.295	1.370	-0.147
H2	0.701	1.438	-0.225
O3	1.904	-0.057	-0.035
H4	2.160	-0.105	0.923
C5	0.655	-0.814	-0.194
H6	0.520	-0.904	-1.272
H7	0.706	-1.809	0.260
C8	-0.478	0.035	0.380
H9	-0.406	0.021	1.482
C10	-1.845	-0.459	-0.055
H11	-1.893	-0.457	-1.147
H12	-2.040	-1.468	0.320
H13	-2.615	0.217	0.322

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		1.0016	2.6238	3.0572	2.3821	2.6646	3.3577	1.4465	2.1173	2.3990	2.6243	3.3636	2.6326
H2	1.0016		1.9282	2.4138	2.2530	2.5717	3.2834	1.9297	2.4789	3.1798	3.3416	4.0315	3.5759
O3	2.6238	1.9282		0.9925	1.4695	2.0405	2.1433	2.4195	2.7643	3.7707	3.9763	4.2037	4.5416
H4	3.0572	2.4138	0.9925		2.0039	2.8541	2.3365	2.6967	2.6290	4.1380	4.5641	4.4564	4.8237
C5	2.3821	2.2530	1.4695	2.0039		1.0905	1.0948	1.5277	2.1516	2.5288	2.7433	2.8199	3.4673
H6	2.6646	2.5717	2.0405	2.8541	1.0905		1.7894	2.1467	3.0490	2.6968	2.4569	3.0670	3.6914
H7	3.3577	3.2834	2.1433	2.3365	1.0948	1.7894		2.1949	2.4655	2.9034	3.2499	2.7674	3.8909
C8	1.4465	1.9297	2.4195	2.6967	1.5277	2.1467	2.1949		1.1038	1.5177	2.1392	2.1685	2.1460
H9	2.1173	2.4789	2.7643	2.6290	2.1516	3.0490	2.4655	1.1038		2.1596	3.0575	2.4972	2.5031
C10	2.3990	3.1798	3.7707	4.1380	2.5288	2.6968	2.9034	1.5177	2.1596		1.0929	1.0937	1.0919
H11	2.6243	3.3416	3.9763	4.5641	2.7433	2.4569	3.2499	2.1392	3.0575	1.0929		1.7881	1.7700
H12	3.3636	4.0315	4.2037	4.4564	2.8199	3.0670	2.7674	2.1685	2.4972	1.0937	1.7881		1.7804
H13	2.6326	3.5759	4.5416	4.8237	3.4673	3.6914	3.8909	2.1460	2.5031	1.0919	1.7700	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	106.408	O1	C8	H9	111.540
O1	C8	C10	108.037	H2	O1	C8	102.524
O3	C5	H6	104.727	O3	C5	H7	112.582
O3	C5	C8	107.643	H4	O3	C5	107.376
C5	C8	H9	108.632	C5	C8	C10	112.272
H6	C5	H7	109.935	H6	C5	C8	109.006
H7	C5	C8	112.596	C8	C10	H11	108.962
C8	C10	H12	111.239	C8	C10	H13	109.554
H9	C8	C10	109.931	H11	C10	H12	109.719
H11	C10	H13	108.217	H12	C10	H13	109.095

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

using model chemistry: B1B95/3-21G*

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	-0.576
2	H	0.349
3	O	-0.549
4	H	0.354
5	C	-0.213
6	H	0.245
7	H	0.198
8	C	-0.037
9	H	0.180
10	C	-0.596
11	H	0.218
12	H	0.193
13	H	0.232

	x	y	z	Total
	0.676	-2.190	1.628	2.811
CHELPG
AIM
ESP

	x	y	z
x	6.076	0.268	0.203
y	0.268	5.357	-0.183
z	0.203	-0.183	5.109

<r²>	130.747
(<r²>)^1/2	11.434

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

using model chemistry: B1B95/3-21G*

States and conformations

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