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	hartrees
Energy at 0K	-269.527177
Energy at 298.15K	-269.537038
Nuclear repulsion energy	195.985829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3877	3701	26.55
2	A	3813	3641	53.56
3	A	3159	3016	16.13
4	A	3150	3007	25.84
5	A	3114	2973	24.59
6	A	3066	2927	17.06
7	A	3034	2897	43.17
8	A	2935	2802	74.29
9	A	1504	1436	1.30
10	A	1495	1428	3.17
11	A	1489	1421	9.33
12	A	1457	1391	32.27
13	A	1418	1354	48.99
14	A	1400	1336	3.32
15	A	1388	1326	3.04
16	A	1361	1299	49.95
17	A	1305	1246	36.38
18	A	1232	1176	16.43
19	A	1200	1145	30.93
20	A	1113	1062	28.34
21	A	1099	1049	13.80
22	A	1069	1021	104.25
23	A	948	905	3.01
24	A	929	887	14.26
25	A	860	821	10.64
26	A	556	531	110.76
27	A	521	497	32.21
28	A	479	457	5.35
29	A	363	346	29.29
30	A	343	327	54.85
31	A	252	241	2.26
32	A	219	210	0.34
33	A	154	147	3.33

Atom	x (Å)	y (Å)	z (Å)
O1	-0.401	1.371	-0.155
H2	0.538	1.581	-0.193
O3	1.926	-0.058	-0.007
H4	2.125	-0.095	0.931
C5	0.705	-0.746	-0.217
H6	0.597	-0.835	-1.302
H7	0.729	-1.758	0.210
C8	-0.463	0.056	0.342
H9	-0.370	0.063	1.445
C10	-1.805	-0.542	-0.029
H11	-1.912	-0.589	-1.116
H12	-1.914	-1.550	0.380
H13	-2.613	0.078	0.363

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9634	2.7346	3.1155	2.3893	2.6792	3.3463	1.4072	2.0665	2.3762	2.6548	3.3323	2.6143
H2	0.9634		2.1557	2.5667	2.3334	2.6596	3.3686	1.9019	2.4109	3.1666	3.4009	4.0180	3.5359
O3	2.7346	2.1557		0.9595	1.4169	2.0119	2.0902	2.4175	2.7195	3.7625	4.0297	4.1375	4.5566
H4	3.1155	2.5667	0.9595		1.9382	2.8051	2.2877	2.6587	2.5524	4.0703	4.5527	4.3278	4.7754
C5	2.3893	2.3334	1.4169	1.9382		1.0942	1.0982	1.5235	2.1384	2.5257	2.7714	2.8038	3.4683
H6	2.6792	2.6596	2.0119	2.8051	1.0942		1.7760	2.1495	3.0475	2.7340	2.5270	3.1052	3.7298
H7	3.3463	3.3686	2.0902	2.2877	1.0982	1.7760		2.1744	2.4594	2.8209	3.1774	2.6564	3.8165
C8	1.4072	1.9019	2.4175	2.6587	1.5235	2.1495	2.1744		1.1069	1.5150	2.1539	2.1638	2.1502
H9	2.0665	2.4109	2.7195	2.5524	2.1384	3.0475	2.4594	1.1069		2.1444	3.0595	2.4733	2.4906
C10	2.3762	3.1666	3.7625	4.0703	2.5257	2.7340	2.8209	1.5150	2.1444		1.0931	1.0932	1.0916
H11	2.6548	3.4009	4.0297	4.5527	2.7714	2.5270	3.1774	2.1539	3.0595	1.0931		1.7781	1.7682
H12	3.3323	4.0180	4.1375	4.3278	2.8038	3.1052	2.6564	2.1638	2.4733	1.0932	1.7781		1.7719
H13	2.6143	3.5359	4.5566	4.7754	3.4683	3.7298	3.8165	2.1502	2.4906	1.0916	1.7682	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.162	O1	C8	H9	109.992
O1	C8	C10	108.752	H2	O1	C8	105.147
O3	C5	H6	105.771	O3	C5	H7	111.786
O3	C5	C8	110.555	H4	O3	C5	107.738
C5	C8	H9	107.718	C5	C8	C10	112.449
H6	C5	H7	108.202	H6	C5	C8	109.304
H7	C5	C8	111.033	C8	C10	H11	110.297
C8	C10	H12	111.086	C8	C10	H13	110.096
H9	C8	C10	108.751	H11	C10	H12	108.838
H11	C10	H13	108.059	H12	C10	H13	108.386

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.469
2	H	0.304
3	O	-0.459
4	H	0.307
5	C	-0.114
6	H	0.146
7	H	0.119
8	C	0.101
9	H	0.080
10	C	-0.460
11	H	0.150
12	H	0.137
13	H	0.158

	x	y	z	Total
	0.520	-1.525	1.408	2.140
CHELPG
AIM
ESP

	x	y	z
x	6.794	0.214	0.143
y	0.214	6.064	-0.057
z	0.143	-0.057	5.754

<r²>	130.839
(<r²>)^1/2	11.438

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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