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	hartrees
Energy at 0K	-269.496244
Energy at 298.15K	-269.505985
Nuclear repulsion energy	194.791456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3859	3705	30.57
2	A	3799	3647	53.43
3	A	3149	3023	16.09
4	A	3138	3012	30.78
5	A	3118	2994	19.80
6	A	3056	2934	23.87
7	A	3035	2914	42.42
8	A	2950	2832	74.76
9	A	1502	1442	3.19
10	A	1493	1433	5.81
11	A	1485	1425	3.57
12	A	1439	1382	18.25
13	A	1411	1354	31.87
14	A	1384	1329	11.02
15	A	1377	1322	11.27
16	A	1345	1291	32.75
17	A	1284	1233	53.71
18	A	1218	1170	15.50
19	A	1181	1134	28.77
20	A	1093	1049	45.04
21	A	1085	1042	10.30
22	A	1056	1014	119.66
23	A	942	904	4.19
24	A	922	886	17.76
25	A	854	820	13.72
26	A	534	512	60.09
27	A	496	477	121.91
28	A	477	458	7.71
29	A	359	345	14.30
30	A	308	296	80.71
31	A	246	236	4.07
32	A	223	214	0.42
33	A	147	141	5.34

Atom	x (Å)	y (Å)	z (Å)
O1	-0.445	1.379	-0.155
H2	0.481	1.662	-0.158
O3	1.945	-0.046	0.003
H4	2.200	-0.173	0.924
C5	0.716	-0.729	-0.236
H6	0.619	-0.788	-1.325
H7	0.742	-1.751	0.168
C8	-0.463	0.050	0.340
H9	-0.359	0.067	1.441
C10	-1.799	-0.573	-0.021
H11	-1.918	-0.620	-1.108
H12	-1.884	-1.585	0.389
H13	-2.615	0.032	0.384

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9681	2.7871	3.2512	2.4076	2.6828	3.3626	1.4184	2.0679	2.3799	2.6602	3.3402	2.6110
H2	0.9681		2.2554	2.7377	2.4034	2.7176	3.4381	1.9333	2.4096	3.1961	3.4452	4.0547	3.5410
O3	2.7871	2.2554		0.9643	1.4261	2.0183	2.0933	2.4336	2.7188	3.7815	4.0613	4.1456	4.5770
H4	3.2512	2.7377	0.9643		1.9637	2.8172	2.2776	2.7357	2.6221	4.1288	4.6145	4.3548	4.8498
C5	2.4076	2.4034	1.4261	1.9637		1.0948	1.0991	1.5256	2.1453	2.5293	2.7776	2.8085	3.4727
H6	2.6828	2.7176	2.0183	2.8172	1.0948		1.7798	2.1547	3.0559	2.7556	2.5523	3.1365	3.7484
H7	3.3626	3.4381	2.0933	2.2776	1.0991	1.7798		2.1732	2.4777	2.8067	3.1596	2.6407	3.8067
C8	1.4184	1.9333	2.4336	2.7357	1.5256	2.1547	2.1732		1.1066	1.5177	2.1595	2.1673	2.1527
H9	2.0679	2.4096	2.7188	2.6221	2.1453	3.0559	2.4777	1.1066		2.1496	3.0664	2.4831	2.4916
C10	2.3799	3.1961	3.7815	4.1288	2.5293	2.7556	2.8067	1.5177	2.1496		1.0949	1.0952	1.0933
H11	2.6602	3.4452	4.0613	4.6145	2.7776	2.5523	3.1596	2.1595	3.0664	1.0949		1.7815	1.7708
H12	3.3402	4.0547	4.1456	4.3548	2.8085	3.1365	2.6407	2.1673	2.4831	1.0952	1.7815		1.7743
H13	2.6110	3.5410	4.5770	4.8498	3.4727	3.7484	3.8067	2.1527	2.4916	1.0933	1.7708	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.677	O1	C8	H9	109.342
O1	C8	C10	108.259	H2	O1	C8	106.690
O3	C5	H6	105.626	O3	C5	H7	111.326
O3	C5	C8	111.022	H4	O3	C5	108.932
C5	C8	H9	108.117	C5	C8	C10	112.422
H6	C5	H7	108.432	H6	C5	C8	109.527
H7	C5	C8	110.738	C8	C10	H11	110.448
C8	C10	H12	111.059	C8	C10	H13	110.006
H9	C8	C10	108.986	H11	C10	H12	108.868
H11	C10	H13	108.042	H12	C10	H13	108.338

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

using model chemistry: B3PW91/6-31+G**

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	-0.499
2	H	0.363
3	O	-0.551
4	H	0.358
5	C	-0.251
6	H	0.170
7	H	0.144
8	C	0.155
9	H	0.124
10	C	-0.528
11	H	0.174
12	H	0.157
13	H	0.183

	x	y	z	Total
	0.449	-1.961	1.651	2.603
CHELPG
AIM
ESP

	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>	133.205
(<r²>)^1/2	11.541

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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