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	hartrees
Energy at 0K	-267.995627
Energy at 298.15K	-268.005723
Nuclear repulsion energy	196.114520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4141	3760	52.48
2	A	4122	3743	81.61
3	A	3272	2971	33.22
4	A	3261	2961	80.12
5	A	3253	2953	3.11
6	A	3185	2892	50.42
7	A	3175	2883	28.80
8	A	3098	2813	91.31
9	A	1607	1459	2.92
10	A	1601	1453	4.14
11	A	1593	1447	12.95
12	A	1570	1426	9.75
13	A	1534	1393	45.97
14	A	1502	1364	2.56
15	A	1501	1363	25.85
16	A	1461	1327	56.52
17	A	1398	1269	66.08
18	A	1324	1202	23.23
19	A	1281	1163	25.27
20	A	1194	1084	63.49
21	A	1168	1061	8.59
22	A	1148	1042	100.10
23	A	1018	925	5.12
24	A	999	907	18.70
25	A	915	830	12.86
26	A	567	515	28.42
27	A	520	472	44.62
28	A	490	445	123.89
29	A	388	353	17.12
30	A	339	308	77.06
31	A	272	247	5.14
32	A	241	219	0.53
33	A	162	147	3.05

Atom	x (Å)	y (Å)	z (Å)
O1	-0.453	1.364	-0.160
H2	0.440	1.679	-0.144
O3	1.935	-0.046	0.015
H4	2.166	-0.162	0.925
C5	0.725	-0.715	-0.247
H6	0.632	-0.760	-1.332
H7	0.746	-1.740	0.137
C8	-0.454	0.052	0.332
H9	-0.342	0.069	1.427
C10	-1.789	-0.578	-0.012
H11	-1.922	-0.622	-1.095
H12	-1.864	-1.590	0.394
H13	-2.600	0.021	0.404

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9475	2.7785	3.2195	2.3911	2.6578	3.3410	1.4013	2.0513	2.3624	2.6417	3.3204	2.5944
H2	0.9475		2.2873	2.7400	2.4127	2.7197	3.4438	1.9163	2.3812	3.1756	3.4325	4.0356	3.5061
O3	2.7785	2.2873		0.9459	1.4071	2.0056	2.0728	2.4110	2.6809	3.7618	4.0546	4.1180	4.5515
H4	3.2195	2.7400	0.9459		1.9383	2.7940	2.2642	2.6944	2.5678	4.0859	4.5832	4.3086	4.7977
C5	2.3911	2.4127	1.4071	1.9383		1.0900	1.0948	1.5204	2.1341	2.5286	2.7811	2.8070	3.4666
H6	2.6578	2.7197	2.0056	2.7940	1.0900		1.7696	2.1464	3.0412	2.7638	2.5690	3.1463	3.7506
H7	3.3410	3.4438	2.0728	2.2642	1.0948	1.7696		2.1653	2.4740	2.7929	3.1445	2.6274	3.7905
C8	1.4013	1.9163	2.4110	2.6944	1.5204	2.1464	2.1653		1.1010	1.5164	2.1557	2.1655	2.1477
H9	2.0513	2.3812	2.6809	2.5678	2.1341	3.0412	2.4740	1.1010		2.1412	3.0555	2.4775	2.4798
C10	2.3624	3.1756	3.7618	4.0859	2.5286	2.7638	2.7929	1.5164	2.1412		1.0921	1.0925	1.0903
H11	2.6417	3.4325	4.0546	4.5832	2.7811	2.5690	3.1445	2.1557	3.0555	1.0921		1.7766	1.7657
H12	3.3204	4.0356	4.1180	4.3086	2.8070	3.1463	2.6274	2.1655	2.4775	1.0925	1.7766		1.7708
H13	2.5944	3.5061	4.5515	4.7977	3.4666	3.7506	3.7905	2.1477	2.4798	1.0903	1.7657	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.779	O1	C8	H9	109.538
O1	C8	C10	108.064	H2	O1	C8	107.776
O3	C5	H6	106.169	O3	C5	H7	111.272
O3	C5	C8	110.826	H4	O3	C5	109.351
C5	C8	H9	107.927	C5	C8	C10	112.747
H6	C5	H7	108.184	H6	C5	C8	109.511
H7	C5	C8	110.728	C8	C10	H11	110.412
C8	C10	H12	111.175	C8	C10	H13	109.884
H9	C8	C10	108.750	H11	C10	H12	108.833
H11	C10	H13	108.016	H12	C10	H13	108.439

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

using model chemistry: HF/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	CHELPG
1	O	-0.364	-0.666
2	H	0.159	0.388
3	O	-0.383	-0.649
4	H	0.154	0.391
5	C	0.235	0.226
6	H	0.039	0.043
7	H	0.016	-0.027
8	C	0.057	0.447
9	H	-0.008	-0.064
10	C	-0.010	-0.331
11	H	0.037	0.079
12	H	0.023	0.047
13	H	0.045	0.118

	x	y	z	Total
	0.516	-1.683	1.596	2.376
CHELPG
AIM
ESP

	x	y	z
x	6.171	0.255	0.172
y	0.255	5.584	-0.051
z	0.172	-0.051	5.440

<r²>	131.686
(<r²>)^1/2	11.475

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

using model chemistry: HF/cc-pVDZ

States and conformations

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