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	hartrees
Energy at 0K	-269.465076
Energy at 298.15K	-269.474872
HF Energy	-269.137747
Nuclear repulsion energy	195.222540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3832	3676	29.77
2	A	3784	3630	48.83
3	A	3140	3013	18.84
4	A	3130	3003	35.07
5	A	3113	2987	16.58
6	A	3058	2933	21.53
7	A	3038	2915	39.02
8	A	2958	2838	66.19
9	A	1515	1454	2.18
10	A	1507	1446	4.20
11	A	1499	1438	3.87
12	A	1451	1392	24.44
13	A	1421	1363	28.40
14	A	1401	1344	15.05
15	A	1390	1334	5.29
16	A	1361	1306	31.44
17	A	1303	1250	48.73
18	A	1234	1184	16.43
19	A	1180	1133	19.58
20	A	1099	1054	20.05
21	A	1089	1045	25.81
22	A	1049	1007	116.96
23	A	947	908	3.49
24	A	928	890	18.43
25	A	855	820	14.21
26	A	534	512	46.88
27	A	496	475	100.06
28	A	481	462	8.11
29	A	361	347	13.69
30	A	311	299	69.54
31	A	249	239	3.48
32	A	220	211	0.52
33	A	150	144	3.92

Atom	x (Å)	y (Å)	z (Å)
O1	-0.438	1.379	-0.154
H2	0.493	1.636	-0.185
O3	1.943	-0.051	0.006
H4	2.152	-0.138	0.941
C5	0.710	-0.731	-0.239
H6	0.611	-0.783	-1.322
H7	0.735	-1.749	0.159
C8	-0.461	0.048	0.341
H9	-0.355	0.057	1.436
C10	-1.796	-0.567	-0.020
H11	-1.911	-0.608	-1.102
H12	-1.883	-1.575	0.384
H13	-2.604	0.038	0.385

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9657	2.7817	3.1950	2.4035	2.6714	3.3549	1.4196	2.0697	2.3767	2.6496	3.3322	2.6044
H2	0.9657		2.2324	2.6771	2.3775	2.6753	3.4106	1.9248	2.4164	3.1806	3.4143	4.0342	3.5311
O3	2.7817	2.2324		0.9622	1.4300	2.0188	2.0902	2.4296	2.7091	3.7748	4.0495	4.1359	4.5641
H4	3.1950	2.6771	0.9622		1.9557	2.8131	2.2840	2.6879	2.5630	4.0861	4.5728	4.3193	4.7920
C5	2.4035	2.3775	1.4300	1.9557		1.0889	1.0928	1.5213	2.1352	2.5206	2.7626	2.7965	3.4587
H6	2.6714	2.6753	2.0188	2.8131	1.0889		1.7723	2.1455	3.0403	2.7445	2.5376	3.1231	3.7312
H7	3.3549	3.4106	2.0902	2.2840	1.0928	1.7723		2.1664	2.4654	2.7987	3.1454	2.6327	3.7935
C8	1.4196	1.9248	2.4296	2.6879	1.5213	2.1455	2.1664		1.1007	1.5134	2.1487	2.1584	2.1435
H9	2.0697	2.4164	2.7091	2.5630	2.1352	3.0403	2.4654	1.1007		2.1414	3.0511	2.4705	2.4827
C10	2.3767	3.1806	3.7748	4.0861	2.5206	2.7445	2.7987	1.5134	2.1414		1.0892	1.0897	1.0877
H11	2.6496	3.4143	4.0495	4.5728	2.7626	2.5376	3.1454	2.1487	3.0511	1.0892		1.7735	1.7636
H12	3.3322	4.0342	4.1359	4.3193	2.7965	3.1231	2.6327	2.1584	2.4705	1.0897	1.7735		1.7669
H13	2.6044	3.5311	4.5641	4.7920	3.4587	3.7312	3.7935	2.1435	2.4827	1.0877	1.7636	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.577	O1	C8	H9	109.765
O1	C8	C10	108.213	H2	O1	C8	106.029
O3	C5	H6	105.740	O3	C5	H7	111.190
O3	C5	C8	110.781	H4	O3	C5	108.076
C5	C8	H9	107.971	C5	C8	C10	112.315
H6	C5	H7	108.649	H6	C5	C8	109.450
H7	C5	C8	110.870	C8	C10	H11	110.229
C8	C10	H12	110.978	C8	C10	H13	109.910
H9	C8	C10	108.981	H11	C10	H12	108.962
H11	C10	H13	108.218	H12	C10	H13	108.479

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.396
2	H	0.216
3	O	-0.392
4	H	0.214
5	C	0.014
6	H	0.097
7	H	0.072
8	C	0.131
9	H	0.050
10	C	-0.299
11	H	0.096
12	H	0.084
13	H	0.113

	x	y	z
x	7.463	0.231	0.146
y	0.231	6.653	-0.041
z	0.146	-0.041	6.279

<r²>	132.467
(<r²>)^1/2	11.509

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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