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	hartrees
Energy at 0K	-269.457605
Energy at 298.15K	-269.467473
Nuclear repulsion energy	195.997153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3853	3679	21.03
2	A	3786	3615	52.02
3	A	3165	3022	17.11
4	A	3154	3012	27.86
5	A	3123	2982	26.24
6	A	3070	2931	17.53
7	A	3039	2902	45.91
8	A	2937	2805	81.56
9	A	1509	1441	1.65
10	A	1500	1432	2.77
11	A	1493	1425	6.62
12	A	1457	1391	28.83
13	A	1416	1352	41.63
14	A	1396	1333	12.02
15	A	1388	1325	8.37
16	A	1357	1296	52.58
17	A	1300	1241	45.72
18	A	1227	1172	17.41
19	A	1198	1144	28.52
20	A	1109	1059	30.32
21	A	1094	1044	11.87
22	A	1069	1020	113.72
23	A	949	906	3.49
24	A	928	886	16.42
25	A	861	822	11.40
26	A	565	540	147.54
27	A	522	499	21.00
28	A	476	454	6.02
29	A	361	345	39.75
30	A	346	331	51.66
31	A	250	239	2.63
32	A	225	215	0.32
33	A	161	154	4.17

Atom	x (Å)	y (Å)	z (Å)
O1	-0.397	1.368	-0.156
H2	0.547	1.577	-0.184
O3	1.924	-0.056	-0.004
H4	2.129	-0.115	0.935
C5	0.702	-0.747	-0.223
H6	0.594	-0.823	-1.308
H7	0.728	-1.763	0.192
C8	-0.463	0.052	0.344
H9	-0.365	0.056	1.446
C10	-1.807	-0.537	-0.027
H11	-1.913	-0.578	-1.114
H12	-1.923	-1.545	0.379
H13	-2.610	0.088	0.367

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9678	2.7271	3.1263	2.3849	2.6662	3.3455	1.4096	2.0705	2.3735	2.6464	3.3317	2.6095
H2	0.9678		2.1430	2.5726	2.3296	2.6503	3.3661	1.9042	2.4086	3.1681	3.4004	4.0207	3.5342
O3	2.7271	2.1430		0.9635	1.4206	2.0143	2.0937	2.4144	2.7122	3.7619	4.0279	4.1428	4.5514
H4	3.1263	2.5726	0.9635		1.9434	2.8091	2.2872	2.6642	2.5523	4.0742	4.5553	4.3329	4.7776
C5	2.3849	2.3296	1.4206	1.9434		1.0933	1.0977	1.5220	2.1378	2.5258	2.7678	2.8090	3.4666
H6	2.6662	2.6503	2.0143	2.8091	1.0933		1.7756	2.1467	3.0458	2.7363	2.5259	3.1148	3.7283
H7	3.3455	3.3661	2.0937	2.2872	1.0977	1.7756		2.1760	2.4656	2.8248	3.1753	2.6667	3.8211
C8	1.4096	1.9042	2.4144	2.6642	1.5220	2.1467	2.1760		1.1067	1.5133	2.1498	2.1637	2.1475
H9	2.0705	2.4086	2.7122	2.5523	2.1378	3.0458	2.4656	1.1067		2.1445	3.0574	2.4755	2.4905
C10	2.3735	3.1681	3.7619	4.0742	2.5258	2.7363	2.8248	1.5133	2.1445		1.0926	1.0928	1.0910
H11	2.6464	3.4004	4.0279	4.5553	2.7678	2.5259	3.1753	2.1498	3.0574	1.0926		1.7782	1.7671
H12	3.3317	4.0207	4.1428	4.3329	2.8090	3.1148	2.6667	2.1637	2.4755	1.0928	1.7782		1.7715
H13	2.6095	3.5342	4.5514	4.7776	3.4666	3.7283	3.8211	2.1475	2.4905	1.0910	1.7671	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	108.819	O1	C8	H9	110.160
O1	C8	C10	108.540	H2	O1	C8	104.916
O3	C5	H6	105.766	O3	C5	H7	111.844
O3	C5	C8	110.220	H4	O3	C5	107.661
C5	C8	H9	107.788	C5	C8	C10	112.639
H6	C5	H7	108.277	H6	C5	C8	109.241
H7	C5	C8	111.294	C8	C10	H11	110.124
C8	C10	H12	111.219	C8	C10	H13	110.039
H9	C8	C10	108.887	H11	C10	H12	108.910
H11	C10	H13	108.047	H12	C10	H13	108.425

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

using model chemistry: B1B95/6-31G**

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	-0.549
2	H	0.320
3	O	-0.551
4	H	0.319
5	C	0.000
6	H	0.137
7	H	0.104
8	C	0.115
9	H	0.081
10	C	-0.360
11	H	0.130
12	H	0.114
13	H	0.140

	x	y	z	Total
	0.543	-1.667	1.505	2.311
CHELPG
AIM
ESP

	x	y	z
x	6.527	0.228	0.166
y	0.228	5.851	-0.100
z	0.166	-0.100	5.593

<r²>	130.812
(<r²>)^1/2	11.437

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

using model chemistry: B1B95/6-31G**

States and conformations

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