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	hartrees
Energy at 0K	-269.481159
Energy at 298.15K	-269.491028
Nuclear repulsion energy	195.372695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3844	3684	20.18
2	A	3778	3621	49.16
3	A	3153	3021	18.62
4	A	3142	3011	30.05
5	A	3113	2984	25.62
6	A	3060	2933	18.81
7	A	3028	2902	47.43
8	A	2926	2804	84.11
9	A	1511	1448	1.84
10	A	1502	1439	2.86
11	A	1494	1432	6.06
12	A	1456	1396	30.15
13	A	1418	1359	39.95
14	A	1398	1340	13.23
15	A	1390	1332	7.65
16	A	1360	1303	50.55
17	A	1302	1248	46.18
18	A	1229	1178	17.48
19	A	1193	1143	27.49
20	A	1102	1057	26.88
21	A	1095	1049	16.02
22	A	1063	1019	115.53
23	A	947	908	3.08
24	A	929	890	16.58
25	A	858	822	11.82
26	A	562	539	145.04
27	A	522	501	25.05
28	A	481	461	6.13
29	A	364	348	40.46
30	A	348	334	50.36
31	A	251	240	2.99
32	A	227	218	0.32
33	A	156	150	4.01

Atom	x (Å)	y (Å)	z (Å)
O1	-0.407	1.374	-0.156
H2	0.536	1.592	-0.181
O3	1.933	-0.055	-0.003
H4	2.139	-0.117	0.937
C5	0.708	-0.746	-0.224
H6	0.603	-0.824	-1.311
H7	0.733	-1.763	0.193
C8	-0.464	0.052	0.342
H9	-0.367	0.057	1.446
C10	-1.810	-0.545	-0.026
H11	-1.921	-0.589	-1.114
H12	-1.920	-1.555	0.382
H13	-2.616	0.076	0.371

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9689	2.7461	3.1463	2.3958	2.6804	3.3558	1.4131	2.0737	2.3804	2.6578	3.3399	2.6156
H2	0.9689		2.1666	2.5959	2.3443	2.6680	3.3817	1.9093	2.4122	3.1775	3.4160	4.0317	3.5416
O3	2.7461	2.1666		0.9648	1.4240	2.0179	2.0974	2.4246	2.7214	3.7754	4.0471	4.1530	4.5671
H4	3.1463	2.5959	0.9648		1.9470	2.8131	2.2893	2.6757	2.5630	4.0871	4.5735	4.3415	4.7927
C5	2.3958	2.3443	1.4240	1.9470		1.0951	1.0999	1.5266	2.1423	2.5336	2.7805	2.8156	3.4759
H6	2.6804	2.6680	2.0179	2.8131	1.0951		1.7779	2.1536	3.0529	2.7480	2.5430	3.1251	3.7425
H7	3.3558	3.3817	2.0974	2.2893	1.0999	1.7779		2.1797	2.4690	2.8281	3.1831	2.6676	3.8256
C8	1.4131	1.9093	2.4246	2.6757	1.5266	2.1536	2.1797		1.1088	1.5175	2.1573	2.1688	2.1526
H9	2.0737	2.4122	2.7214	2.5630	2.1423	3.0529	2.4690	1.1088		2.1476	3.0640	2.4785	2.4930
C10	2.3804	3.1775	3.7754	4.0871	2.5336	2.7480	2.8281	1.5175	2.1476		1.0946	1.0949	1.0930
H11	2.6578	3.4160	4.0471	4.5735	2.7805	2.5430	3.1831	2.1573	3.0640	1.0946		1.7810	1.7698
H12	3.3399	4.0317	4.1530	4.3415	2.8156	3.1251	2.6676	2.1688	2.4785	1.0949	1.7810		1.7741
H13	2.6156	3.5416	4.5671	4.7927	3.4759	3.7425	3.8256	2.1526	2.4930	1.0930	1.7698	1.7741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.109	O1	C8	H9	110.044
O1	C8	C10	108.577	H2	O1	C8	105.020
O3	C5	H6	105.718	O3	C5	H7	111.767
O3	C5	C8	110.473	H4	O3	C5	107.626
C5	C8	H9	107.710	C5	C8	C10	112.673
H6	C5	H7	108.187	H6	C5	C8	109.360
H7	C5	C8	111.142	C8	C10	H11	110.303
C8	C10	H12	111.206	C8	C10	H13	110.024
H9	C8	C10	108.713	H11	C10	H12	108.866
H11	C10	H13	108.003	H12	C10	H13	108.356

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

using model chemistry: B3PW91/6-31G**

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	-0.553
2	H	0.323
3	O	-0.554
4	H	0.323
5	C	-0.015
6	H	0.144
7	H	0.111
8	C	0.116
9	H	0.087
10	C	-0.390
11	H	0.139
12	H	0.122
13	H	0.148

	x	y	z	Total
	0.545	-1.661	1.510	2.311
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	131.663
(<r²>)^1/2	11.474

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

using model chemistry: B3PW91/6-31G**

States and conformations

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