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	hartrees
Energy at 0K	-268.076169
Energy at 298.15K	-268.086140
HF Energy	-268.076169
Nuclear repulsion energy	196.305521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4177	3795	70.86
2	A	4145	3766	71.94
3	A	3252	2955	35.17
4	A	3235	2940	66.83
5	A	3197	2905	57.18
6	A	3174	2884	36.62
7	A	3156	2868	42.12
8	A	3146	2859	30.49
9	A	1641	1491	5.67
10	A	1622	1474	0.75
11	A	1611	1464	6.78
12	A	1591	1445	4.23
13	A	1565	1422	8.30
14	A	1528	1388	4.50
15	A	1497	1361	43.85
16	A	1391	1264	74.77
17	A	1385	1258	10.68
18	A	1351	1227	52.98
19	A	1261	1146	26.12
20	A	1218	1107	79.04
21	A	1180	1072	24.61
22	A	1141	1037	92.51
23	A	1027	933	16.89
24	A	1016	923	1.52
25	A	902	820	8.92
26	A	555	504	31.70
27	A	521	474	23.66
28	A	456	414	130.76
29	A	393	357	9.55
30	A	277	252	87.94
31	A	268	244	49.19
32	A	238	216	1.21
33	A	151	137	7.90

Atom	x (Å)	y (Å)	z (Å)
C1	1.774	-0.608	0.024
C2	0.460	0.058	-0.331
C3	-0.731	-0.707	0.215
O4	-1.893	-0.005	-0.159
O5	0.483	1.361	0.187
H6	-0.361	1.755	0.038
H7	-2.648	-0.368	0.268
H8	-0.653	-0.771	1.297
H9	-0.743	-1.713	-0.196
H10	0.357	0.096	-1.414
H11	1.894	-0.664	1.100
H12	1.823	-1.611	-0.386
H13	2.598	-0.032	-0.378

	C1	C2	C3	O4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5155	2.5144	3.7206	2.3603	3.1845	4.4354	2.7456	2.7570	2.1380	1.0843	1.0849	1.0824
C2	1.5155		1.5172	2.3598	1.4025	1.9206	3.1937	2.1391	2.1447	1.0883	2.1511	2.1560	2.1404
C3	2.5144	1.5172		1.4079	2.3986	2.4960	1.9475	1.0866	1.0867	2.1169	2.7713	2.7757	3.4480
O4	3.7206	2.3598	1.4079		2.7626	2.3418	0.9405	2.0597	2.0595	2.5779	4.0452	4.0548	4.4961
O5	2.3603	1.4025	2.3986	2.7626		0.9429	3.5780	2.6589	3.3316	2.0439	2.6319	3.3106	2.5949
H6	3.1845	1.9206	2.4960	2.3418	0.9429		3.1292	2.8373	3.4967	2.3181	3.4734	4.0349	3.4815
H7	4.4354	3.1937	1.9475	0.9405	3.5780	3.1292		2.2804	2.3783	3.4748	4.6278	4.6870	5.2963
H8	2.7456	2.1391	1.0866	2.0597	2.6589	2.8373	2.2804		1.7676	3.0197	2.5577	3.1101	3.7309
H9	2.7570	2.1447	1.0867	2.0595	3.3316	3.4967	2.3783	1.7676		2.4421	3.1201	2.5748	3.7435
H10	2.1380	1.0883	2.1169	2.5779	2.0439	2.3181	3.4748	3.0197	2.4421		3.0432	2.4740	2.4720
H11	1.0843	2.1511	2.7713	4.0452	2.6319	3.4734	4.6278	2.5577	3.1201	3.0432		1.7641	1.7543
H12	1.0849	2.1560	2.7757	4.0548	3.3106	4.0349	4.6870	3.1101	2.5748	2.4740	1.7641		1.7584
H13	1.0824	2.1404	3.4480	4.4961	2.5949	3.4815	5.2963	3.7309	3.7435	2.4720	1.7543	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	51.761	O1	C8	H9	71.615
O1	C8	C10	43.207	H2	O1	C8	50.802
O3	C5	H6	84.767	O3	C5	H7	30.676
O3	C5	C8	24.111	H4	O3	C5	89.120
C5	C8	H9	95.526	C5	C8	C10	41.586
H6	C5	H7	54.702	H6	C5	C8	91.040
H7	C5	C8	39.548	C8	C10	H11	49.903
C8	C10	H12	68.126	C8	C10	H13	84.966
H9	C8	C10	53.969	H11	C10	H12	35.430
H11	C10	H13	35.201	H12	C10	H13	41.650

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

using model chemistry: HF/TZVP

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	C	-0.267
2	C	0.185
3	C	-0.027
4	O	-0.458
5	O	-0.442
6	H	0.287
7	H	0.283
8	H	0.066
9	H	0.058
10	H	0.060
11	H	0.080
12	H	0.070
13	H	0.105

	x	y	z	Total
	-1.420	-2.208	0.340	2.647
CHELPG
AIM
ESP

	x	y	z
x	6.728	-0.179	-0.057
y	-0.179	6.029	-0.009
z	-0.057	-0.009	5.595

<r²>	131.660
(<r²>)^1/2	11.474

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

using model chemistry: HF/TZVP

States and conformations

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