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	hartrees
Energy at 0K	-267.855840
Energy at 298.15K	-267.865793
Nuclear repulsion energy	194.824509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4031	3640	38.56
2	A	4000	3612	56.51
3	A	3308	2987	40.22
4	A	3294	2974	21.84
5	A	3269	2952	33.00
6	A	3216	2904	49.25
7	A	3198	2887	14.48
8	A	3158	2852	66.83
9	A	1661	1499	3.24
10	A	1657	1496	5.07
11	A	1642	1482	3.28
12	A	1582	1429	13.98
13	A	1576	1423	10.80
14	A	1530	1381	7.46
15	A	1504	1358	25.74
16	A	1476	1333	27.04
17	A	1396	1260	81.00
18	A	1331	1201	22.47
19	A	1282	1157	7.27
20	A	1185	1070	39.38
21	A	1158	1045	57.64
22	A	1117	1008	118.50
23	A	1034	934	2.44
24	A	1009	911	32.74
25	A	916	827	18.38
26	A	556	502	27.91
27	A	517	467	130.68
28	A	503	454	142.63
29	A	391	353	13.83
30	A	272	246	14.14
31	A	254	229	129.32
32	A	233	211	1.06
33	A	154	139	9.58

Atom	x (Å)	y (Å)	z (Å)
O1	-0.451	1.372	-0.153
H2	0.427	1.742	-0.153
O3	1.940	-0.030	0.022
H4	2.336	-0.264	0.854
C5	0.712	-0.728	-0.258
H6	0.625	-0.745	-1.333
H7	0.753	-1.747	0.107
C8	-0.458	0.030	0.345
H9	-0.339	0.053	1.426
C10	-1.802	-0.574	-0.012
H11	-1.926	-0.603	-1.087
H12	-1.899	-1.580	0.382
H13	-2.596	0.035	0.399

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9534	2.7766	3.3848	2.4023	2.6512	3.3531	1.4312	2.0608	2.3724	2.6355	3.3303	2.5869
H2	0.9534		2.3358	2.9460	2.4883	2.7597	3.5138	1.9906	2.4360	3.2174	3.4510	4.0900	3.5155
O3	2.7766	2.3358		0.9505	1.4397	2.0187	2.0893	2.4199	2.6778	3.7811	4.0624	4.1549	4.5516
H4	3.3848	2.9460	0.9505		2.0224	2.8179	2.2945	2.8552	2.7541	4.2392	4.6958	4.4596	4.9621
C5	2.4023	2.4883	1.4397	2.0224		1.0783	1.0837	1.5190	2.1336	2.5309	2.7682	2.8197	3.4579
H6	2.6512	2.7597	2.0187	2.8179	1.0783		1.7595	2.1424	3.0299	2.7690	2.5673	3.1635	3.7396
H7	3.3531	3.5138	2.0893	2.2945	1.0837	1.7595		2.1635	2.4843	2.8142	3.1487	2.6709	3.8046
C8	1.4312	1.9906	2.4199	2.8552	1.5190	2.1424	2.1635		1.0880	1.5160	2.1466	2.1605	2.1387
H9	2.0608	2.4360	2.6778	2.7541	2.1336	3.0299	2.4843	1.0880		2.1450	3.0441	2.4876	2.4798
C10	2.3724	3.2174	3.7811	4.2392	2.5309	2.7690	2.8142	1.5160	2.1450		1.0830	1.0846	1.0812
H11	2.6355	3.4510	4.0624	4.6958	2.7682	2.5673	3.1487	2.1466	3.0441	1.0830		1.7644	1.7504
H12	3.3303	4.0900	4.1549	4.4596	2.8197	3.1635	2.6709	2.1605	2.4876	1.0846	1.7644		1.7588
H13	2.5869	3.5155	4.5516	4.9621	3.4579	3.7396	3.8046	2.1387	2.4798	1.0812	1.7504	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.001	O1	C8	H9	109.023
O1	C8	C10	107.179	H2	O1	C8	111.615
O3	C5	H6	105.691	O3	C5	H7	110.988
O3	C5	C8	109.718	H4	O3	C5	114.013
C5	C8	H9	108.733	C5	C8	C10	113.006
H6	C5	H7	108.942	H6	C5	C8	109.990
H7	C5	C8	111.354	C8	C10	H11	110.248
C8	C10	H12	111.267	C8	C10	H13	109.731
H9	C8	C10	109.824	H11	C10	H12	108.970
H11	C10	H13	107.956	H12	C10	H13	108.591

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

using model chemistry: HF/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	CHELPG
1	O	-0.761	-0.834
2	H	0.424	0.483
3	O	-0.767	-0.847
4	H	0.406	0.484
5	C	0.006	0.335
6	H	0.197	0.047
7	H	0.150	-0.029
8	C	0.151	0.500
9	H	0.144	-0.032
10	C	-0.447	-0.456
11	H	0.170	0.118
12	H	0.142	0.071
13	H	0.186	0.161

	x	y	z	Total
	0.689	-2.620	1.890	3.303
CHELPG	0.675	-2.570	1.883	3.257
AIM
ESP

	x	y	z
x	5.798	0.311	0.268
y	0.311	5.308	-0.194
z	0.268	-0.194	4.993

<r²>	133.361
(<r²>)^1/2	11.548

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

using model chemistry: HF/6-31G

States and conformations

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