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	hartrees
Energy at 0K	-269.462308
Energy at 298.15K	-269.472172
Nuclear repulsion energy	195.314938

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3774	3611	18.11
2	A	3708	3548	47.71
3	A	3153	3017	19.68
4	A	3143	3007	34.24
5	A	3124	2989	23.18
6	A	3065	2932	19.96
7	A	3037	2905	48.30
8	A	2932	2805	86.35
9	A	1527	1461	2.11
10	A	1518	1452	2.98
11	A	1511	1445	5.55
12	A	1468	1405	33.66
13	A	1432	1370	39.50
14	A	1412	1351	16.88
15	A	1399	1339	6.54
16	A	1370	1311	52.11
17	A	1312	1255	44.62
18	A	1237	1184	17.60
19	A	1196	1144	24.90
20	A	1105	1057	36.47
21	A	1101	1053	4.82
22	A	1067	1021	115.52
23	A	952	911	3.13
24	A	934	893	16.58
25	A	861	824	11.85
26	A	569	544	156.46
27	A	524	502	18.49
28	A	483	462	6.41
29	A	364	348	42.69
30	A	348	333	50.27
31	A	250	239	2.93
32	A	228	218	0.32
33	A	156	149	3.94

Atom	x (Å)	y (Å)	z (Å)
O1	-0.403	1.373	-0.156
H2	0.546	1.586	-0.183
O3	1.932	-0.055	-0.004
H4	2.138	-0.116	0.940
C5	0.707	-0.748	-0.223
H6	0.604	-0.826	-1.311
H7	0.736	-1.765	0.195
C8	-0.465	0.051	0.342
H9	-0.369	0.059	1.447
C10	-1.812	-0.542	-0.027
H11	-1.922	-0.588	-1.116
H12	-1.926	-1.552	0.384
H13	-2.618	0.084	0.368

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9728	2.7417	3.1428	2.3945	2.6803	3.3567	1.4138	2.0731	2.3810	2.6600	3.3414	2.6155
H2	0.9728		2.1555	2.5874	2.3393	2.6627	3.3771	1.9108	2.4135	3.1798	3.4185	4.0342	3.5449
O3	2.7417	2.1555		0.9685	1.4251	2.0161	2.0965	2.4245	2.7228	3.7763	4.0471	4.1571	4.5676
H4	3.1428	2.5874	0.9685		1.9497	2.8145	2.2885	2.6759	2.5633	4.0891	4.5756	4.3461	4.7943
C5	2.3945	2.3393	1.4251	1.9497		1.0950	1.1002	1.5266	2.1438	2.5348	2.7809	2.8190	3.4776
H6	2.6803	2.6627	2.0161	2.8145	1.0950		1.7798	2.1552	3.0551	2.7512	2.5454	3.1311	3.7457
H7	3.3567	3.3771	2.0965	2.2885	1.1002	1.7798		2.1822	2.4721	2.8352	3.1892	2.6776	3.8337
C8	1.4138	1.9108	2.4245	2.6759	1.5266	2.1552	2.1822		1.1089	1.5178	2.1585	2.1696	2.1534
H9	2.0731	2.4135	2.7228	2.5633	2.1438	3.0551	2.4721	1.1089		2.1488	3.0660	2.4798	2.4947
C10	2.3810	3.1798	3.7763	4.0891	2.5348	2.7512	2.8352	1.5178	2.1488		1.0955	1.0960	1.0942
H11	2.6600	3.4185	4.0471	4.5756	2.7809	2.5454	3.1892	2.1585	3.0660	1.0955		1.7827	1.7716
H12	3.3414	4.0342	4.1571	4.3461	2.8190	3.1311	2.6776	2.1696	2.4798	1.0960	1.7827		1.7759
H13	2.6155	3.5449	4.5676	4.7943	3.4776	3.7457	3.8337	2.1534	2.4947	1.0942	1.7716	1.7759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	108.989	O1	C8	H9	109.943
O1	C8	C10	108.571	H2	O1	C8	104.880
O3	C5	H6	105.513	O3	C5	H7	111.587
O3	C5	C8	110.400	H4	O3	C5	107.550
C5	C8	H9	107.809	C5	C8	C10	112.732
H6	C5	H7	108.334	H6	C5	C8	109.490
H7	C5	C8	111.315	C8	C10	H11	110.330
C8	C10	H12	111.184	C8	C10	H13	110.003
H9	C8	C10	108.780	H11	C10	H12	108.872
H11	C10	H13	108.008	H12	C10	H13	108.362

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	O	-0.639	-0.613
2	H	0.412	0.373
3	O	-0.629	-0.592
4	H	0.408	0.387
5	C	-0.111	0.090
6	H	0.183	0.083
7	H	0.150	0.012
8	C	0.094	0.397
9	H	0.123	-0.039
10	C	-0.518	-0.480
11	H	0.177	0.123
12	H	0.161	0.097
13	H	0.189	0.161

	x	y	z	Total
	0.558	-1.692	1.541	2.356
CHELPG
AIM
ESP	0.541	-1.683	1.530	2.338

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	131.715
(<r²>)^1/2	11.477

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

using model chemistry: B3PW91/6-31G*

States and conformations

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