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	hartrees
Energy at 0K	-269.528843
Energy at 298.15K	-269.538716
Nuclear repulsion energy	195.467691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3664	13.43
2	A	3746	3607	33.95
3	A	3130	3013	24.01
4	A	3121	3004	49.83
5	A	3109	2993	15.38
6	A	3046	2933	24.08
7	A	3022	2909	50.80
8	A	2924	2815	88.26
9	A	1515	1459	2.66
10	A	1502	1446	6.53
11	A	1495	1440	5.53
12	A	1461	1407	34.98
13	A	1423	1370	51.84
14	A	1407	1354	4.96
15	A	1391	1339	3.50
16	A	1363	1312	47.61
17	A	1304	1255	47.53
18	A	1235	1189	19.85
19	A	1185	1140	23.20
20	A	1100	1059	33.78
21	A	1095	1054	12.16
22	A	1062	1022	119.59
23	A	947	912	3.76
24	A	928	894	18.14
25	A	857	825	13.05
26	A	565	544	172.75
27	A	521	502	24.59
28	A	482	464	6.24
29	A	364	350	38.06
30	A	345	333	60.32
31	A	250	240	3.55
32	A	224	216	0.42
33	A	157	151	4.42

Atom	x (Å)	y (Å)	z (Å)
O1	-0.415	1.371	-0.156
H2	0.520	1.614	-0.170
O3	1.933	-0.051	0.003
H4	2.156	-0.141	0.936
C5	0.709	-0.740	-0.233
H6	0.614	-0.800	-1.320
H7	0.740	-1.761	0.171
C8	-0.463	0.047	0.339
H9	-0.356	0.059	1.441
C10	-1.807	-0.549	-0.021
H11	-1.928	-0.587	-1.107
H12	-1.916	-1.561	0.382
H13	-2.611	0.069	0.384

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9663	2.7497	3.1762	2.3928	2.6694	3.3543	1.4141	2.0677	2.3752	2.6507	3.3371	2.6092
H2	0.9663		2.1904	2.6415	2.3624	2.6756	3.3992	1.9181	2.4040	3.1804	3.4227	4.0394	3.5350
O3	2.7497	2.1904		0.9626	1.4249	2.0135	2.0919	2.4213	2.7056	3.7730	4.0531	4.1523	4.5616
H4	3.1762	2.6415	0.9626		1.9539	2.8107	2.2827	2.6921	2.5701	4.0966	4.5876	4.3476	4.8031
C5	2.3928	2.3624	1.4249	1.9539		1.0930	1.0985	1.5230	2.1390	2.5316	2.7818	2.8182	3.4722
H6	2.6694	2.6756	2.0135	2.8107	1.0930		1.7789	2.1517	3.0502	2.7587	2.5593	3.1430	3.7494
H7	3.3543	3.3992	2.0919	2.2827	1.0985	1.7789		2.1783	2.4754	2.8272	3.1829	2.6726	3.8244
C8	1.4141	1.9181	2.4213	2.6921	1.5230	2.1517	2.1783		1.1072	1.5138	2.1540	2.1678	2.1488
H9	2.0677	2.4040	2.7056	2.5701	2.1390	3.0502	2.4754	1.1072		2.1473	3.0627	2.4856	2.4903
C10	2.3752	3.1804	3.7730	4.0966	2.5316	2.7587	2.8272	1.5138	2.1473		1.0936	1.0941	1.0921
H11	2.6507	3.4227	4.0531	4.5876	2.7818	2.5593	3.1829	2.1540	3.0627	1.0936		1.7790	1.7663
H12	3.3371	4.0394	4.1523	4.3476	2.8182	3.1430	2.6726	2.1678	2.4856	1.0941	1.7790		1.7714
H13	2.6092	3.5350	4.5616	4.8031	3.4722	3.7494	3.8244	2.1488	2.4903	1.0921	1.7663	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.053	O1	C8	H9	109.591
O1	C8	C10	108.383	H2	O1	C8	105.831
O3	C5	H6	105.435	O3	C5	H7	111.336
O3	C5	C8	110.397	H4	O3	C5	108.290
C5	C8	H9	107.785	C5	C8	C10	112.953
H6	C5	H7	108.533	H6	C5	C8	109.575
H7	C5	C8	111.366	C8	C10	H11	110.371
C8	C10	H12	111.441	C8	C10	H13	110.045
H9	C8	C10	109.042	H11	C10	H12	108.817
H11	C10	H13	107.826	H12	C10	H13	108.241

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

using model chemistry: B3PW91/6-311G*

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	-0.571
2	H	0.396
3	O	-0.565
4	H	0.390
5	C	-0.249
6	H	0.226
7	H	0.201
8	C	-0.026
9	H	0.172
10	C	-0.650
11	H	0.225
12	H	0.212
13	H	0.239

	x	y	z	Total
	0.616	-1.746	1.647	2.478
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	131.993
(<r²>)^1/2	11.489

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

using model chemistry: B3PW91/6-311G*

States and conformations

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