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	hartrees
Energy at 0K	-269.482934
Energy at 298.15K	-269.492725
Nuclear repulsion energy	193.046228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3629	3491	6.60
2	A	3579	3443	19.81
3	A	3148	3028	29.67
4	A	3144	3024	26.62
5	A	3129	3011	18.81
6	A	3055	2939	33.14
7	A	3047	2931	28.13
8	A	2958	2845	75.19
9	A	1546	1488	5.40
10	A	1535	1477	4.00
11	A	1527	1469	2.46
12	A	1459	1403	14.53
13	A	1452	1396	22.40
14	A	1402	1348	10.45
15	A	1393	1340	17.24
16	A	1364	1312	30.09
17	A	1310	1260	52.86
18	A	1234	1187	15.12
19	A	1174	1130	4.65
20	A	1100	1059	21.54
21	A	1073	1032	52.55
22	A	1001	963	77.50
23	A	961	924	15.35
24	A	919	884	25.34
25	A	845	813	20.63
26	A	553	532	213.65
27	A	515	496	10.98
28	A	482	464	9.34
29	A	361	347	11.99
30	A	321	309	104.46
31	A	249	239	4.79
32	A	220	212	0.49
33	A	150	144	6.06

Atom	x (Å)	y (Å)	z (Å)
O1	-0.407	1.390	-0.152
H2	0.541	1.646	-0.182
O3	1.954	-0.045	0.000
H4	2.245	-0.170	0.927
C5	0.698	-0.763	-0.237
H6	0.605	-0.810	-1.324
H7	0.740	-1.784	0.164
C8	-0.470	0.028	0.352
H9	-0.366	0.039	1.452
C10	-1.831	-0.540	-0.025
H11	-1.938	-0.574	-1.114
H12	-1.963	-1.551	0.379
H13	-2.622	0.101	0.373

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9828	2.7673	3.2605	2.4221	2.6905	3.3901	1.4537	2.0979	2.4015	2.6694	3.3690	2.6160
H2	0.9828		2.2111	2.7256	2.4152	2.7099	3.4536	1.9812	2.4645	3.2295	3.4561	4.0994	3.5640
O3	2.7673	2.2111		0.9790	1.4658	2.0395	2.1275	2.4502	2.7378	3.8170	4.0826	4.2138	4.5938
H4	3.2605	2.7256	0.9790		2.0243	2.8576	2.3353	2.7818	2.6709	4.2015	4.6715	4.4626	4.9060
C5	2.4221	2.4152	1.4658	2.0243		1.0921	1.0978	1.5291	2.1519	2.5479	2.7848	2.8434	3.4853
H6	2.6905	2.7099	2.0395	2.8576	1.0921		1.7836	2.1604	3.0615	2.7738	2.5622	3.1695	3.7585
H7	3.3901	3.4536	2.1275	2.3353	1.0978	1.7836		2.1871	2.4916	2.8623	3.2044	2.7220	3.8605
C8	1.4537	1.9812	2.4502	2.7818	1.5291	2.1604	2.1871		1.1053	1.5222	2.1605	2.1732	2.1539
H9	2.0979	2.4645	2.7378	2.6709	2.1519	3.0615	2.4916	1.1053		2.1599	3.0718	2.4965	2.5025
C10	2.4015	3.2295	3.8170	4.2015	2.5479	2.7738	2.8623	1.5222	2.1599		1.0951	1.0963	1.0936
H11	2.6694	3.4561	4.0826	4.6715	2.7848	2.5622	3.2044	2.1605	3.0718	1.0951		1.7844	1.7710
H12	3.3690	4.0994	4.2138	4.4626	2.8434	3.1695	2.7220	2.1732	2.4965	1.0963	1.7844		1.7781
H13	2.6160	3.5640	4.5938	4.9060	3.4853	3.7585	3.8605	2.1539	2.5025	1.0936	1.7710	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	108.558	O1	C8	H9	109.373
O1	C8	C10	107.583	H2	O1	C8	107.220
O3	C5	H6	104.811	O3	C5	H7	111.369
O3	C5	C8	109.781	H4	O3	C5	110.192
C5	C8	H9	108.469	C5	C8	C10	113.243
H6	C5	H7	109.071	H6	C5	C8	109.898
H7	C5	C8	111.682	C8	C10	H11	110.203
C8	C10	H12	111.149	C8	C10	H13	109.778
H9	C8	C10	109.558	H11	C10	H12	109.031
H11	C10	H13	108.027	H12	C10	H13	108.579

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

using model chemistry: B3LYP/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	-0.615
2	H	0.368
3	O	-0.609
4	H	0.360
5	C	-0.059
6	H	0.170
7	H	0.129
8	C	0.109
9	H	0.109
10	C	-0.396
11	H	0.148
12	H	0.125
13	H	0.161

	x	y	z	Total
	0.567	-2.234	1.770	2.906
CHELPG
AIM
ESP

	x	y	z
x	6.398	0.318	0.249
y	0.318	5.748	-0.200
z	0.249	-0.200	5.368

<r²>	134.565
(<r²>)^1/2	11.600

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

using model chemistry: B3LYP/6-31G

States and conformations

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