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	hartrees
Energy at 0K	-268.079823
Energy at 298.15K	-268.089793
Nuclear repulsion energy	193.699537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3460	3338	1.28
2	A	3354	3236	37.06
3	A	3140	3030	37.39
4	A	3135	3025	12.31
5	A	3127	3017	13.99
6	A	3061	2953	21.40
7	A	3051	2944	31.90
8	A	2941	2837	74.79
9	A	1569	1514	5.02
10	A	1550	1495	4.76
11	A	1544	1490	5.12
12	A	1476	1424	71.13
13	A	1459	1408	14.22
14	A	1403	1354	16.84
15	A	1392	1343	15.38
16	A	1384	1335	41.12
17	A	1340	1293	21.19
18	A	1237	1194	15.96
19	A	1165	1124	3.46
20	A	1105	1067	16.22
21	A	1056	1019	39.20
22	A	995	960	53.13
23	A	951	918	17.17
24	A	916	884	16.47
25	A	843	813	12.36
26	A	691	667	153.36
27	A	523	505	15.56
28	A	470	453	19.69
29	A	385	371	85.15
30	A	359	346	11.38
31	A	266	256	2.87
32	A	223	215	0.33
33	A	151	146	5.28

Atom	x (Å)	y (Å)	z (Å)
O1	-0.314	1.381	-0.146
H2	0.684	1.469	-0.221
O3	1.923	-0.055	-0.036
H4	2.175	-0.096	0.927
C5	0.666	-0.815	-0.193
H6	0.538	-0.914	-1.273
H7	0.717	-1.808	0.269
C8	-0.480	0.034	0.377
H9	-0.409	0.019	1.480
C10	-1.853	-0.473	-0.055
H11	-1.909	-0.475	-1.148
H12	-2.039	-1.483	0.326
H13	-2.627	0.199	0.326

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		1.0042	2.6605	3.0871	2.4054	2.6954	3.3775	1.4546	2.1234	2.4118	2.6448	3.3772	2.6404
H2	1.0042		1.9730	2.4483	2.2844	2.6095	3.3139	1.9420	2.4878	3.1993	3.3707	4.0535	3.5880
O3	2.6605	1.9730		0.9969	1.4776	2.0464	2.1499	2.4403	2.7824	3.7996	4.0121	4.2277	4.5719
H4	3.0871	2.4483	0.9969		2.0124	2.8620	2.3431	2.7149	2.6446	4.1634	4.5966	4.4773	4.8489
C5	2.4054	2.2844	1.4776	2.0124		1.0917	1.0965	1.5362	2.1564	2.5461	2.7669	2.8345	3.4847
H6	2.6954	2.6095	2.0464	2.8620	1.0917		1.7908	2.1582	3.0570	2.7194	2.4888	3.0855	3.7166
H7	3.3775	3.3139	2.1499	2.3431	1.0965	1.7908		2.1999	2.4644	2.9143	3.2676	2.7760	3.9010
C8	1.4546	1.9420	2.4403	2.7149	1.5362	2.1582	2.1999		1.1055	1.5260	2.1506	2.1762	2.1540
H9	2.1234	2.4878	2.7824	2.6446	2.1564	3.0570	2.4644	1.1055		2.1644	3.0660	2.4997	2.5075
C10	2.4118	3.1993	3.7996	4.1634	2.5461	2.7194	2.9143	1.5260	2.1644		1.0944	1.0954	1.0936
H11	2.6448	3.3707	4.0121	4.5966	2.7669	2.4888	3.2676	2.1506	3.0660	1.0944		1.7899	1.7727
H12	3.3772	4.0535	4.2277	4.4773	2.8345	3.0855	2.7760	2.1762	2.4997	1.0954	1.7899		1.7824
H13	2.6404	3.5880	4.5719	4.8489	3.4847	3.7166	3.9010	2.1540	2.5075	1.0936	1.7727	1.7824

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	107.047	O1	C8	H9	111.344
O1	C8	C10	108.002	H2	O1	C8	102.798
O3	C5	H6	104.592	O3	C5	H7	112.434
O3	C5	C8	108.116	H4	O3	C5	107.232
C5	C8	H9	108.327	C5	C8	C10	112.493
H6	C5	H7	109.848	H6	C5	C8	109.254
H7	C5	C8	112.277	C8	C10	H11	109.206
C8	C10	H12	111.168	C8	C10	H13	109.516
H9	C8	C10	109.633	H11	C10	H12	109.647
H11	C10	H13	108.228	H12	C10	H13	109.024

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

using model chemistry: B3LYP/3-21G

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	ESP
1	O	-0.566	-0.618
2	H	0.336	0.374
3	O	-0.536	-0.600
4	H	0.341	0.391
5	C	-0.176	0.102
6	H	0.224	0.082
7	H	0.179	0.020
8	C	0.003	0.386
9	H	0.158	-0.033
10	C	-0.551	-0.506
11	H	0.200	0.135
12	H	0.176	0.101
13	H	0.213	0.167

	x	y	z	Total
	0.664	-2.113	1.599	2.731
CHELPG
AIM
ESP	0.660	-2.078	1.583	2.695

	x	y	z
x	6.132	0.286	0.212
y	0.286	5.404	-0.186
z	0.212	-0.186	5.130

<r²>	132.524
(<r²>)^1/2	11.512

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

using model chemistry: B3LYP/3-21G

States and conformations

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