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	hartrees
Energy at 0K	-269.494406
Energy at 298.15K	-269.504237
Nuclear repulsion energy	195.564447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3844	3696	23.83
2	A	3780	3634	51.53
3	A	3140	3019	16.92
4	A	3131	3010	27.09
5	A	3095	2975	24.70
6	A	3049	2931	17.69
7	A	3015	2899	45.42
8	A	2913	2801	76.47
9	A	1496	1438	1.34
10	A	1487	1429	3.12
11	A	1480	1423	7.97
12	A	1446	1390	33.95
13	A	1409	1355	47.57
14	A	1392	1338	3.21
15	A	1380	1327	3.27
16	A	1353	1301	48.45
17	A	1298	1248	35.93
18	A	1224	1177	16.03
19	A	1187	1141	29.77
20	A	1100	1057	22.93
21	A	1092	1050	16.89
22	A	1058	1017	107.01
23	A	940	904	3.19
24	A	923	887	14.43
25	A	853	820	10.96
26	A	554	533	112.80
27	A	518	498	28.15
28	A	476	458	5.60
29	A	360	346	30.30
30	A	342	328	52.69
31	A	250	241	2.36
32	A	219	211	0.31
33	A	153	147	3.33

Atom	x (Å)	y (Å)	z (Å)
O1	-0.402	1.374	-0.155
H2	0.539	1.583	-0.192
O3	1.931	-0.058	-0.008
H4	2.130	-0.095	0.932
C5	0.707	-0.748	-0.217
H6	0.600	-0.839	-1.303
H7	0.731	-1.760	0.212
C8	-0.465	0.055	0.342
H9	-0.372	0.062	1.447
C10	-1.809	-0.543	-0.029
H11	-1.917	-0.591	-1.118
H12	-1.918	-1.552	0.381
H13	-2.618	0.077	0.364

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9657	2.7417	3.1228	2.3951	2.6870	3.3533	1.4107	2.0706	2.3812	2.6616	3.3387	2.6193
H2	0.9657		2.1596	2.5711	2.3373	2.6654	3.3736	1.9051	2.4150	3.1724	3.4088	4.0248	3.5425
O3	2.7417	2.1596		0.9616	1.4206	2.0151	2.0944	2.4238	2.7264	3.7714	4.0402	4.1470	4.5665
H4	3.1228	2.5711	0.9616		1.9421	2.8095	2.2912	2.6651	2.5589	4.0793	4.5635	4.3372	4.7852
C5	2.3951	2.3373	1.4206	1.9421		1.0957	1.0999	1.5264	2.1418	2.5311	2.7785	2.8095	3.4749
H6	2.6870	2.6654	2.0151	2.8095	1.0957		1.7784	2.1541	3.0527	2.7408	2.5356	3.1120	3.7383
H7	3.3533	3.3736	2.0944	2.2912	1.0999	1.7784		2.1781	2.4625	2.8271	3.1854	2.6626	3.8237
C8	1.4107	1.9051	2.4238	2.6651	1.5264	2.1541	2.1781		1.1086	1.5176	2.1582	2.1672	2.1538
H9	2.0706	2.4150	2.7264	2.5589	2.1418	3.0527	2.4625	1.1086		2.1473	3.0645	2.4762	2.4939
C10	2.3812	3.1724	3.7714	4.0793	2.5311	2.7408	2.8271	1.5176	2.1473		1.0946	1.0948	1.0932
H11	2.6616	3.4088	4.0402	4.5635	2.7785	2.5356	3.1854	2.1582	3.0645	1.0946		1.7803	1.7704
H12	3.3387	4.0248	4.1470	4.3372	2.8095	3.1120	2.6626	2.1672	2.4762	1.0948	1.7803		1.7739
H13	2.6193	3.5425	4.5665	4.7852	3.4749	3.7383	3.8237	2.1538	2.4939	1.0932	1.7704	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.205	O1	C8	H9	109.975
O1	C8	C10	108.758	H2	O1	C8	105.036
O3	C5	H6	105.693	O3	C5	H7	111.761
O3	C5	C8	110.609	H4	O3	C5	107.662
C5	C8	H9	107.685	C5	C8	C10	112.502
H6	C5	H7	108.190	H6	C5	C8	109.374
H7	C5	C8	111.024	C8	C10	H11	110.372
C8	C10	H12	111.081	C8	C10	H13	110.108
H9	C8	C10	108.697	H11	C10	H12	108.812
H11	C10	H13	108.042	H12	C10	H13	108.345

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.461
2	H	0.302
3	O	-0.450
4	H	0.305
5	C	-0.116
6	H	0.143
7	H	0.116
8	C	0.103
9	H	0.076
10	C	-0.454
11	H	0.147
12	H	0.134
13	H	0.155

	x	y	z	Total
	0.522	-1.518	1.402	2.131
CHELPG
AIM
ESP

	x	y	z
x	6.862	0.219	0.147
y	0.219	6.134	-0.056
z	0.147	-0.056	5.804

<r²>	131.361
(<r²>)^1/2	11.461

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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