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	hartrees
Energy at 0K	-268.301774
Energy at 298.15K	-268.311494
HF Energy	-268.301774
Nuclear repulsion energy	197.349626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3719	56.50
2	A	3599	3558	74.89
3	A	3073	3037	7.74
4	A	3058	3023	15.61
5	A	2976	2942	11.74
6	A	2966	2932	42.89
7	A	2914	2880	45.46
8	A	2875	2842	36.39
9	A	1434	1418	1.41
10	A	1427	1410	8.46
11	A	1420	1404	23.64
12	A	1394	1378	20.38
13	A	1368	1352	3.92
14	A	1332	1317	4.71
15	A	1322	1307	46.52
16	A	1240	1226	43.00
17	A	1219	1205	11.49
18	A	1208	1194	16.52
19	A	1141	1128	44.89
20	A	1093	1081	24.60
21	A	1065	1053	50.26
22	A	1063	1051	100.29
23	A	919	909	5.09
24	A	918	907	10.61
25	A	844	834	8.58
26	A	552	545	102.58
27	A	518	512	46.77
28	A	474	468	0.49
29	A	361	357	9.24
30	A	265	262	96.76
31	A	257	254	20.73
32	A	222	219	0.24
33	A	155	153	4.30

Atom	x (Å)	y (Å)	z (Å)
C1	1.773	-0.556	0.030
C2	0.456	0.054	-0.338
C3	-0.695	-0.736	0.208
O4	-1.853	-0.016	-0.157
O5	0.415	1.355	0.187
H6	-0.489	1.682	0.040
H7	-2.625	-0.380	0.298
H8	-0.580	-0.794	1.307
H9	-0.682	-1.758	-0.216
H10	0.346	0.078	-1.442
H11	1.877	-0.594	1.124
H12	1.864	-1.573	-0.376
H13	2.589	0.058	-0.373

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4981	2.4806	3.6704	2.3495	3.1827	4.4102	2.6882	2.7451	2.1458	1.0997	1.0991	1.0975
C2	1.4981		1.4985	2.3163	1.4030	1.9202	3.1757	2.1213	2.1433	1.1089	2.1405	2.1525	2.1335
C3	2.4806	1.4985		1.4112	2.3666	2.4328	1.9654	1.1064	1.1066	2.1132	2.7340	2.7546	3.4274
O4	3.6704	2.3163	1.4112		2.6716	2.1869	0.9675	2.0892	2.0990	2.5483	3.9859	4.0353	4.4471
O5	2.3495	1.4030	2.3666	2.6716		0.9729	3.5016	2.6196	3.3247	2.0705	2.6109	3.3149	2.5923
H6	3.1827	1.9202	2.4328	2.1869	0.9729		2.9800	2.7834	3.4553	2.3385	3.4586	4.0386	3.5048
H7	4.4102	3.1757	1.9654	0.9675	3.5016	2.9800		2.3174	2.4370	3.4735	4.5829	4.6938	5.2752
H8	2.6882	2.1213	1.1064	2.0892	2.6196	2.7834	2.3174		1.8052	3.0287	2.4728	3.0683	3.6866
H9	2.7451	2.1433	1.1066	2.0990	3.3247	3.4553	2.4370	1.8052		2.4349	3.1151	2.5581	3.7448
H10	2.1458	1.1089	2.1132	2.5483	2.0705	2.3385	3.4735	3.0287	2.4349		3.0628	2.4827	2.4845
H11	1.0997	2.1405	2.7340	3.9859	2.6109	3.4586	4.5829	2.4728	3.1151	3.0628		1.7916	1.7812
H12	1.0991	2.1525	2.7546	4.0353	3.3149	4.0386	4.6938	3.0683	2.5581	2.4827	1.7916		1.7851
H13	1.0975	2.1335	3.4274	4.4471	2.5923	3.5048	5.2752	3.6866	3.7448	2.4845	1.7812	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	52.526	O1	C8	H9	72.309
O1	C8	C10	43.584	H2	O1	C8	51.892
O3	C5	H6	82.155	O3	C5	H7	32.366
O3	C5	C8	24.982	H4	O3	C5	86.095
C5	C8	H9	95.659	C5	C8	C10	42.237
H6	C5	H7	50.575	H6	C5	C8	89.311
H7	C5	C8	41.438	C8	C10	H11	47.897
C8	C10	H12	66.808	C8	C10	H13	83.306
H9	C8	C10	53.509	H11	C10	H12	35.799
H11	C10	H13	35.560	H12	C10	H13	42.125

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

using model chemistry: SVWN/TZVP

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	C	-0.462
2	C	-0.093
3	C	-0.266
4	O	-0.393
5	O	-0.345
6	H	0.280
7	H	0.299
8	H	0.160
9	H	0.150
10	H	0.170
11	H	0.161
12	H	0.150
13	H	0.188

	x	y	z	Total
	-1.513	-2.204	0.613	2.743
CHELPG
AIM
ESP

	x	y	z
x	7.910	-0.130	-0.148
y	-0.130	7.026	0.012
z	-0.148	0.012	6.556

<r²>	129.155
(<r²>)^1/2	11.365

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

using model chemistry: SVWN/TZVP

States and conformations

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