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	hartrees
Energy at 0K	-269.519957
Energy at 298.15K	-269.529579
HF Energy	-269.519957
Nuclear repulsion energy	193.963245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3752	3704	19.59
2	A	3703	3655	38.46
3	A	3061	3022	22.72
4	A	3051	3011	38.12
5	A	3030	2990	19.99
6	A	2981	2942	24.86
7	A	2946	2908	50.51
8	A	2858	2821	75.31
9	A	1474	1455	2.81
10	A	1461	1442	5.81
11	A	1455	1436	1.61
12	A	1397	1379	23.21
13	A	1381	1363	27.94
14	A	1364	1346	12.89
15	A	1343	1325	2.53
16	A	1317	1300	27.81
17	A	1262	1245	41.41
18	A	1196	1181	14.17
19	A	1131	1116	21.01
20	A	1066	1052	13.26
21	A	1042	1029	34.99
22	A	1001	988	120.38
23	A	913	901	7.15
24	A	894	882	17.53
25	A	822	811	16.46
26	A	518	511	35.82
27	A	477	471	60.04
28	A	462	456	51.22
29	A	354	349	14.15
30	A	309	305	64.41
31	A	241	238	3.66
32	A	212	209	0.30
33	A	139	137	3.36

Atom	x (Å)	y (Å)	z (Å)
O1	-0.464	1.392	-0.157
H2	0.461	1.680	-0.166
O3	1.964	-0.052	0.007
H4	2.165	-0.133	0.947
C5	0.719	-0.724	-0.242
H6	0.626	-0.774	-1.331
H7	0.736	-1.749	0.157
C8	-0.463	0.052	0.338
H9	-0.353	0.070	1.440
C10	-1.796	-0.590	-0.018
H11	-1.916	-0.643	-1.104
H12	-1.861	-1.602	0.396
H13	-2.621	0.002	0.389

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9682	2.8293	3.2337	2.4257	2.6942	3.3772	1.4285	2.0758	2.3920	2.6738	3.3497	2.6231
H2	0.9682		2.2997	2.7260	2.4189	2.7216	3.4552	1.9384	2.4148	3.2040	3.4535	4.0590	3.5518
O3	2.8293	2.2997		0.9652	1.4360	2.0250	2.1000	2.4520	2.7277	3.7983	4.0788	4.1455	4.6007
H4	3.2337	2.7260	0.9652		1.9629	2.8232	2.2973	2.7046	2.5746	4.1026	4.5962	4.3213	4.8202
C5	2.4257	2.4189	1.4360	1.9629		1.0949	1.1000	1.5288	2.1473	2.5290	2.7741	2.7993	3.4756
H6	2.6942	2.7216	2.0250	2.8232	1.0949		1.7828	2.1581	3.0586	2.7620	2.5557	3.1395	3.7555
H7	3.3772	3.4552	2.1000	2.2973	1.1000	1.7828		2.1717	2.4790	2.7907	3.1381	2.6127	3.7934
C8	1.4285	1.9384	2.4520	2.7046	1.5288	2.1581	2.1717		1.1076	1.5214	2.1621	2.1662	2.1584
H9	2.0758	2.4148	2.7277	2.5746	2.1473	3.0586	2.4790	1.1076		2.1545	3.0702	2.4821	2.5001
C10	2.3920	3.2040	3.7983	4.1026	2.5290	2.7620	2.7907	1.5214	2.1545		1.0948	1.0951	1.0932
H11	2.6738	3.4535	4.0788	4.5962	2.7741	2.5557	3.1381	2.1621	3.0702	1.0948		1.7810	1.7727
H12	3.3497	4.0590	4.1455	4.3213	2.7993	3.1395	2.6127	2.1662	2.4821	1.0951	1.7810		1.7747
H13	2.6231	3.5518	4.6007	4.8202	3.4756	3.7555	3.7934	2.1584	2.5001	1.0932	1.7727	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	110.280	O1	C8	H9	109.044
O1	C8	C10	108.536	H2	O1	C8	106.476
O3	C5	H6	105.519	O3	C5	H7	110.839
O3	C5	C8	111.580	H4	O3	C5	108.193
C5	C8	H9	107.793	C5	C8	C10	112.310
H6	C5	H7	108.502	H6	C5	C8	109.435
H7	C5	C8	110.780	C8	C10	H11	110.260
C8	C10	H12	111.008	C8	C10	H13	110.142
H9	C8	C10	108.821	H11	C10	H12	108.861
H11	C10	H13	108.140	H12	C10	H13	108.354

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	-0.662
2	H	0.252
3	O	-0.626
4	H	0.215
5	C	0.082
6	H	0.119
7	H	0.115
8	C	0.388
9	H	0.092
10	C	-0.348
11	H	0.132
12	H	0.128
13	H	0.115

	x	y	z	Total
	0.318	-1.687	1.470	2.260
CHELPG
AIM
ESP

	x	y	z
x	8.462	0.202	0.138
y	0.202	7.595	-0.025
z	0.138	-0.025	7.031

<r²>	134.327
(<r²>)^1/2	11.590

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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