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	hartrees
Energy at 0K	-268.004778
Energy at 298.15K	-268.014784
HF Energy	-268.004778
Nuclear repulsion energy	194.439709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3413	5.59
2	A	3493	3310	43.05
3	A	3181	3015	24.40
4	A	3177	3011	21.20
5	A	3169	3004	8.75
6	A	3094	2932	31.39
7	A	3090	2929	14.09
8	A	2995	2839	70.13
9	A	1575	1492	7.68
10	A	1558	1477	7.26
11	A	1551	1470	4.97
12	A	1487	1410	65.42
13	A	1470	1394	21.07
14	A	1422	1347	13.63
15	A	1405	1332	19.40
16	A	1395	1323	42.35
17	A	1351	1280	28.49
18	A	1252	1187	18.11
19	A	1188	1126	7.05
20	A	1121	1062	18.52
21	A	1080	1023	41.75
22	A	1028	974	70.22
23	A	968	918	11.20
24	A	938	889	16.84
25	A	860	815	13.10
26	A	677	641	174.66
27	A	531	503	13.59
28	A	479	454	19.02
29	A	385	365	99.04
30	A	366	347	12.13
31	A	268	254	3.66
32	A	221	210	0.41
33	A	154	146	5.63

Atom	x (Å)	y (Å)	z (Å)
O1	-0.335	1.383	-0.155
H2	0.638	1.560	-0.188
O3	1.920	-0.069	-0.015
H4	2.169	-0.116	0.938
C5	0.670	-0.790	-0.217
H6	0.539	-0.847	-1.299
H7	0.673	-1.808	0.196
C8	-0.469	0.042	0.362
H9	-0.375	0.023	1.464
C10	-1.835	-0.495	-0.036
H11	-1.916	-0.512	-1.126
H12	-1.992	-1.505	0.357
H13	-2.614	0.163	0.355

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9902	2.6862	3.1161	2.3951	2.6547	3.3644	1.4430	2.1145	2.4064	2.6521	3.3685	2.6345
H2	0.9902		2.0806	2.5336	2.3508	2.6536	3.3902	1.9580	2.4735	3.2197	3.4206	4.0759	3.5813
O3	2.6862	2.0806		0.9855	1.4571	2.0407	2.1504	2.4217	2.7320	3.7797	4.0187	4.1842	4.5557
H4	3.1161	2.5336	0.9855		2.0085	2.8630	2.3774	2.7048	2.6014	4.1382	4.5941	4.4252	4.8268
C5	2.3951	2.3508	1.4571	2.0085		1.0919	1.0985	1.5253	2.1401	2.5292	2.7557	2.8159	3.4677
H6	2.6547	2.6536	2.0407	2.8630	1.0919		1.7826	2.1373	3.0380	2.7122	2.4836	3.0954	3.7013
H7	3.3644	3.3902	2.1504	2.3774	1.0985	1.7826		2.1804	2.4612	2.8400	3.1828	2.6867	3.8361
C8	1.4430	1.9580	2.4217	2.7048	1.5253	2.1373	2.1804		1.1062	1.5209	2.1488	2.1712	2.1486
H9	2.1145	2.4735	2.7320	2.6014	2.1401	3.0380	2.4612	1.1062		2.1567	3.0618	2.4855	2.5033
C10	2.4064	3.2197	3.7797	4.1382	2.5292	2.7122	2.8400	1.5209	2.1567		1.0940	1.0949	1.0925
H11	2.6521	3.4206	4.0187	4.5941	2.7557	2.4836	3.1828	2.1488	3.0618	1.0940		1.7869	1.7716
H12	3.3685	4.0759	4.1842	4.4252	2.8159	3.0954	2.6867	2.1712	2.4855	1.0949	1.7869		1.7809
H13	2.6345	3.5813	4.5557	4.8268	3.4677	3.7013	3.8361	2.1486	2.5033	1.0925	1.7716	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	107.551	O1	C8	H9	111.406
O1	C8	C10	108.537	H2	O1	C8	105.652
O3	C5	H6	105.475	O3	C5	H7	113.849
O3	C5	C8	108.559	H4	O3	C5	109.099
C5	C8	H9	107.765	C5	C8	C10	112.255
H6	C5	H7	108.948	H6	C5	C8	108.361
H7	C5	C8	111.363	C8	C10	H11	109.436
C8	C10	H12	111.159	C8	C10	H13	109.510
H9	C8	C10	109.344	H11	C10	H12	109.442
H11	C10	H13	108.235	H12	C10	H13	109.007

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

using model chemistry: wB97X-D/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
1	O	-0.593
2	H	0.356
3	O	-0.569
4	H	0.360
5	C	-0.205
6	H	0.245
7	H	0.198
8	C	-0.015
9	H	0.179
10	C	-0.609
11	H	0.221
12	H	0.195
13	H	0.235

	x	y	z	Total
	0.675	-2.196	1.664	2.836
CHELPG
AIM
ESP

	x	y	z
x	5.912	0.281	0.190
y	0.281	5.266	-0.183
z	0.190	-0.183	5.063

<r²>	131.599
(<r²>)^1/2	11.472

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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