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	hartrees
Energy at 0K	-269.414005
Energy at 298.15K	-269.423845
Nuclear repulsion energy	194.121500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3508	11.85
2	A	3641	3446	27.94
3	A	3185	3015	19.11
4	A	3176	3006	36.82
5	A	3168	2999	10.24
6	A	3082	2918	37.52
7	A	3077	2913	19.65
8	A	2989	2830	72.45
9	A	1552	1469	6.66
10	A	1541	1459	5.21
11	A	1532	1450	3.06
12	A	1469	1390	27.03
13	A	1461	1383	16.38
14	A	1410	1335	8.57
15	A	1402	1327	14.81
16	A	1375	1302	31.70
17	A	1318	1248	51.34
18	A	1244	1178	16.48
19	A	1194	1130	7.94
20	A	1110	1051	26.03
21	A	1096	1037	49.15
22	A	1032	977	92.60
23	A	971	919	10.09
24	A	935	885	24.00
25	A	864	818	18.82
26	A	562	532	224.06
27	A	522	494	13.54
28	A	483	457	8.81
29	A	363	344	13.74
30	A	323	306	109.12
31	A	250	237	4.71
32	A	221	209	0.52
33	A	152	144	6.44

Atom	x (Å)	y (Å)	z (Å)
O1	-0.398	1.381	-0.151
H2	0.548	1.631	-0.185
O3	1.938	-0.046	0.000
H4	2.239	-0.176	0.917
C5	0.694	-0.761	-0.234
H6	0.596	-0.809	-1.320
H7	0.734	-1.780	0.165
C8	-0.468	0.030	0.352
H9	-0.365	0.041	1.451
C10	-1.823	-0.533	-0.026
H11	-1.926	-0.565	-1.114
H12	-1.959	-1.542	0.376
H13	-2.612	0.109	0.370

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9787	2.7416	3.2435	2.4051	2.6732	3.3726	1.4435	2.0888	2.3894	2.6550	3.3551	2.6060
H2	0.9787		2.1862	2.7093	2.3967	2.6911	3.4343	1.9706	2.4568	3.2136	3.4362	4.0821	3.5506
O3	2.7416	2.1862		0.9739	1.4545	2.0313	2.1185	2.4330	2.7237	3.7925	4.0555	4.1913	4.5678
H4	3.2435	2.7093	0.9739		2.0142	2.8469	2.3253	2.7733	2.6675	4.1852	4.6507	4.4477	4.8903
C5	2.4051	2.3967	1.4545	2.0142		1.0907	1.0960	1.5224	2.1456	2.5351	2.7706	2.8317	3.4710
H6	2.6732	2.6911	2.0313	2.8469	1.0907		1.7800	2.1513	3.0529	2.7566	2.5424	3.1527	3.7396
H7	3.3726	3.4343	2.1185	2.3253	1.0960	1.7800		2.1806	2.4854	2.8506	3.1919	2.7111	3.8475
C8	1.4435	1.9706	2.4330	2.7733	1.5224	2.1513	2.1806		1.1037	1.5148	2.1514	2.1663	2.1455
H9	2.0888	2.4568	2.7237	2.6675	2.1456	3.0529	2.4854	1.1037		2.1525	3.0627	2.4897	2.4940
C10	2.3894	3.2136	3.7925	4.1852	2.5351	2.7566	2.8506	1.5148	2.1525		1.0933	1.0942	1.0916
H11	2.6550	3.4362	4.0555	4.6507	2.7706	2.5424	3.1919	2.1514	3.0627	1.0933		1.7818	1.7676
H12	3.3551	4.0821	4.1913	4.4477	2.8317	3.1527	2.7111	2.1663	2.4897	1.0942	1.7818		1.7752
H13	2.6060	3.5506	4.5678	4.8903	3.4710	3.7396	3.8475	2.1455	2.4940	1.0916	1.7676	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	108.344	O1	C8	H9	109.451
O1	C8	C10	107.721	H2	O1	C8	107.335
O3	C5	H6	104.999	O3	C5	H7	111.555
O3	C5	C8	109.612	H4	O3	C5	110.524
C5	C8	H9	108.522	C5	C8	C10	113.168
H6	C5	H7	108.985	H6	C5	C8	109.721
H7	C5	C8	111.742	C8	C10	H11	110.108
C8	C10	H12	111.238	C8	C10	H13	109.736
H9	C8	C10	109.580	H11	C10	H12	109.082
H11	C10	H13	107.996	H12	C10	H13	108.608

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

using model chemistry: mPW1PW91/6-31G

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	-0.634
2	H	0.387
3	O	-0.632
4	H	0.378
5	C	-0.111
6	H	0.202
7	H	0.159
8	C	0.060
9	H	0.144
10	C	-0.476
11	H	0.177
12	H	0.154
13	H	0.191

	x	y	z	Total
	0.598	-2.300	1.800	2.982
CHELPG
AIM
ESP

	x	y	z
x	6.278	0.303	0.230
y	0.303	5.659	-0.195
z	0.230	-0.195	5.305

<r²>	133.077
(<r²>)^1/2	11.536

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

using model chemistry: mPW1PW91/6-31G

States and conformations

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