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	hartrees
Energy at 0K	-52.498967
Energy at 298.15K	-52.508916
Nuclear repulsion energy	113.180586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4155	3731	41.31
2	A	4135	3713	61.98
3	A	3318	2980	89.30
4	A	3306	2969	44.65
5	A	3292	2957	56.27
6	A	3235	2905	99.19
7	A	3223	2894	13.44
8	A	3177	2853	106.84
9	A	1630	1463	2.02
10	A	1626	1461	3.24
11	A	1619	1454	7.68
12	A	1593	1431	9.00
13	A	1553	1395	36.44
14	A	1511	1357	15.85
15	A	1502	1348	30.88
16	A	1468	1319	61.25
17	A	1396	1253	77.94
18	A	1327	1191	29.79
19	A	1276	1145	19.91
20	A	1190	1069	76.73
21	A	1164	1045	16.45
22	A	1148	1031	92.79
23	A	1021	917	6.20
24	A	995	893	19.40
25	A	912	819	12.45
26	A	556	499	29.53
27	A	506	454	56.76
28	A	469	421	159.33
29	A	382	343	15.56
30	A	311	279	90.96
31	A	263	237	6.56
32	A	239	214	0.52
33	A	154	138	4.86

Atom	x (Å)	y (Å)	z (Å)
O1	-0.480	1.386	-0.169
H2	0.402	1.742	-0.119
O3	1.957	-0.056	0.001
H4	2.213	-0.227	0.900
C5	0.723	-0.707	-0.269
H6	0.625	-0.730	-1.352
H7	0.740	-1.735	0.102
C8	-0.454	0.067	0.339
H9	-0.327	0.096	1.428
C10	-1.797	-0.585	0.003
H11	-1.937	-0.630	-1.078
H12	-1.852	-1.598	0.409
H13	-2.612	0.002	0.427

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9521	2.8359	3.3159	2.4161	2.6648	3.3620	1.4139	2.0585	2.3775	2.6482	3.3349	2.6110
H2	0.9521		2.3792	2.8623	2.4741	2.7717	3.5002	1.9360	2.3733	3.2043	3.4661	4.0634	3.5225
O3	2.8359	2.3792		0.9504	1.4209	2.0146	2.0767	2.4375	2.6974	3.7912	4.0806	4.1289	4.5884
H4	3.3159	2.8623	0.9504		1.9534	2.8010	2.2543	2.7415	2.6148	4.1250	4.6146	4.3176	4.8531
C5	2.4161	2.4741	1.4209	1.9534		1.0881	1.0931	1.5341	2.1510	2.5380	2.7812	2.8073	3.4794
H6	2.6648	2.7717	2.0146	2.8010	1.0881		1.7711	2.1587	3.0528	2.7801	2.5787	3.1605	3.7658
H7	3.3620	3.5002	2.0767	2.2543	1.0931	1.7711		2.1746	2.5002	2.7874	3.1269	2.6129	3.7887
C8	1.4139	1.9360	2.4375	2.7415	1.5341	2.1587	2.1746		1.0970	1.5302	2.1655	2.1746	2.1601
H9	2.0585	2.3733	2.6974	2.6148	2.1510	3.0528	2.5002	1.0970		2.1574	3.0652	2.4964	2.4954
C10	2.3775	3.2043	3.7912	4.1250	2.5380	2.7801	2.7874	1.5302	2.1574		1.0912	1.0923	1.0896
H11	2.6482	3.4661	4.0806	4.6146	2.7812	2.5787	3.1269	2.1655	3.0652	1.0912		1.7762	1.7664
H12	3.3349	4.0634	4.1289	4.3176	2.8073	3.1605	2.6129	2.1746	2.4964	1.0923	1.7762		1.7713
H13	2.6110	3.5225	4.5884	4.8531	3.4794	3.7658	3.7887	2.1601	2.4954	1.0896	1.7664	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	110.017	O1	C8	H9	109.484
O1	C8	C10	107.653	H2	O1	C8	108.240
O3	C5	H6	106.066	O3	C5	H7	110.715
O3	C5	C8	111.092	H4	O3	C5	109.327
C5	C8	H9	108.531	C5	C8	C10	111.840
H6	C5	H7	108.578	H6	C5	C8	109.645
H7	C5	C8	110.610	C8	C10	H11	110.274
C8	C10	H12	110.934	C8	C10	H13	109.944
H9	C8	C10	109.292	H11	C10	H12	108.876
H11	C10	H13	108.193	H12	C10	H13	108.554

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

using model chemistry: HF/CEP-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	-0.620
2	H	0.436
3	O	-0.590
4	H	0.416
5	C	-0.118
6	H	0.130
7	H	0.097
8	C	0.171
9	H	0.076
10	C	-0.347
11	H	0.109
12	H	0.092
13	H	0.148

	x	y	z	Total
	0.509	-1.986	1.845	2.758
CHELPG
AIM
ESP

	x	y	z
x	6.025	0.312	0.174
y	0.312	5.338	-0.081
z	0.174	-0.081	5.041

<r²>	111.854
(<r²>)^1/2	10.576

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

using model chemistry: HF/CEP-31G*

States and conformations

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