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	hartrees
Energy at 0K	-269.582714
Energy at 298.15K	-269.592590
Nuclear repulsion energy	194.594580

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3736	3624	12.72
2	A	3703	3592	47.27
3	A	3119	3026	18.50
4	A	3094	3001	45.16
5	A	3065	2973	29.39
6	A	3052	2961	20.00
7	A	3021	2930	16.45
8	A	2912	2825	80.30
9	A	1483	1438	3.70
10	A	1468	1424	2.65
11	A	1464	1420	14.47
12	A	1439	1395	58.73
13	A	1418	1375	49.82
14	A	1389	1348	7.12
15	A	1374	1332	10.17
16	A	1310	1271	6.61
17	A	1296	1257	8.12
18	A	1204	1168	24.14
19	A	1162	1127	26.44
20	A	1107	1073	6.77
21	A	1100	1067	130.37
22	A	1067	1035	43.74
23	A	925	898	9.85
24	A	920	893	2.65
25	A	832	807	25.74
26	A	552	535	133.38
27	A	519	503	29.24
28	A	465	451	3.61
29	A	381	369	40.61
30	A	348	337	20.70
31	A	253	245	3.83
32	A	237	230	0.37
33	A	153	149	8.28

Atom	x (Å)	y (Å)	z (Å)
O1	0.324	1.398	0.053
H2	0.553	1.440	0.995
O3	-1.964	-0.119	-0.103
H4	-1.779	0.831	-0.003
C5	-0.745	-0.754	0.219
H6	-0.612	-0.853	1.322
H7	-0.777	-1.776	-0.196
C8	0.443	0.023	-0.351
H9	0.336	0.059	-1.448
C10	1.796	-0.566	0.026
H11	1.916	-0.611	1.123
H12	1.906	-1.591	-0.363
H13	2.611	0.050	-0.383

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9711	2.7497	2.1785	2.4088	2.7478	3.3685	1.4380	2.0113	2.4540	2.7775	3.4075	2.6904
H2	0.9711		3.1582	2.6087	2.6650	2.5920	3.6784	1.9577	2.8151	2.5507	2.4653	3.5865	2.8403
O3	2.7497	3.1582		0.9731	1.4120	2.0970	2.0398	2.4240	2.6703	3.7884	4.0984	4.1488	4.5869
H4	2.1785	2.6087	0.9731		1.9055	2.4395	2.7990	2.3896	2.6751	3.8376	4.1224	4.4242	4.4750
C5	2.4088	2.6650	1.4120	1.9055		1.1150	1.1030	1.5298	2.1469	2.5550	2.8136	2.8402	3.5033
H6	2.7478	2.5920	2.0970	2.4395	1.1150		1.7842	2.1625	3.0660	2.7491	2.5464	3.1181	3.7560
H7	3.3685	3.6784	2.0398	2.7990	1.1030	1.7842		2.1791	2.4846	2.8522	3.2171	2.6950	3.8537
C8	1.4380	1.9577	2.4240	2.3896	1.5298	2.1625	2.1791		1.1030	1.5224	2.1777	2.1784	2.1685
H9	2.0113	2.8151	2.6703	2.6751	2.1469	3.0660	2.4846	1.1030		2.1663	3.0912	2.5229	2.5121
C10	2.4540	2.5507	3.7884	3.8376	2.5550	2.7491	2.8522	1.5224	2.1663		1.1051	1.1024	1.1005
H11	2.7775	2.4653	4.0984	4.1224	2.8136	2.5464	3.2171	2.1777	3.0912	1.1051		1.7806	1.7860
H12	3.4075	3.5865	4.1488	4.4242	2.8402	3.1181	2.6950	2.1784	2.5229	1.1024	1.7806		1.7864
H13	2.6904	2.8403	4.5869	4.4750	3.5033	3.7560	3.8537	2.1685	2.5121	1.1005	1.7860	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	108.475	O1	C8	H9	103.873
O1	C8	C10	111.952	H2	O1	C8	107.106
O3	C5	H6	111.629	O3	C5	H7	107.769
O3	C5	C8	110.914	H4	O3	C5	104.550
C5	C8	H9	108.169	C5	C8	C10	113.673
H6	C5	H7	107.109	H6	C5	C8	108.684
H7	C5	C8	110.676	C8	C10	H11	110.966
C8	C10	H12	111.181	C8	C10	H13	110.507
H9	C8	C10	110.179	H11	C10	H12	107.536
H11	C10	H13	108.152	H12	C10	H13	108.379

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.277
2	H	0.139
3	O	-0.273
4	H	0.132
5	C	0.189
6	H	-0.021
7	H	0.011
8	C	0.018
9	H	0.012
10	C	0.007
11	H	0.010
12	H	0.024
13	H	0.029

	x	y	z	Total
	2.019	-0.261	1.168	2.347
CHELPG
AIM
ESP

	x	y	z
x	6.665	-0.191	0.114
y	-0.191	6.264	0.099
z	0.114	0.099	5.845

<r²>	132.572
(<r²>)^1/2	11.514

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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