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	hartrees
Energy at 0K	-269.514832
Energy at 298.15K	-269.524610
HF Energy	-269.514832
Nuclear repulsion energy	194.978442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3915	3729	35.56
2	A	3863	3679	56.90
3	A	3167	3017	18.08
4	A	3148	2999	35.88
5	A	3132	2984	19.51
6	A	3067	2922	26.02
7	A	3052	2907	39.98
8	A	2971	2830	74.28
9	A	1513	1442	3.79
10	A	1502	1431	5.68
11	A	1494	1423	3.86
12	A	1457	1388	17.54
13	A	1426	1358	34.89
14	A	1396	1330	12.42
15	A	1385	1319	9.27
16	A	1352	1288	34.34
17	A	1298	1236	57.61
18	A	1231	1172	17.71
19	A	1197	1141	30.47
20	A	1111	1059	51.37
21	A	1097	1045	11.38
22	A	1071	1020	110.95
23	A	951	906	3.57
24	A	934	890	18.10
25	A	863	822	13.14
26	A	540	514	50.73
27	A	500	476	126.70
28	A	481	458	16.71
29	A	365	347	13.96
30	A	307	293	88.88
31	A	250	238	4.67
32	A	215	205	0.86
33	A	139	133	4.69

Atom	x (Å)	y (Å)	z (Å)
O1	-0.440	1.380	-0.156
H2	0.485	1.660	-0.174
O3	1.946	-0.051	0.004
H4	2.171	-0.134	0.937
C5	0.715	-0.733	-0.236
H6	0.619	-0.794	-1.324
H7	0.746	-1.752	0.172
C8	-0.463	0.051	0.338
H9	-0.358	0.075	1.438
C10	-1.801	-0.571	-0.019
H11	-1.916	-0.624	-1.107
H12	-1.891	-1.580	0.397
H13	-2.613	0.041	0.379

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		0.9667	2.7870	3.2097	2.4094	2.6853	3.3649	1.4187	2.0620	2.3834	2.6644	3.3427	2.6087
H2	0.9667		2.2567	2.7002	2.4042	2.7124	3.4386	1.9365	2.4130	3.1984	3.4423	4.0579	3.5398
O3	2.7870	2.2567		0.9626	1.4275	2.0186	2.0877	2.4338	2.7168	3.7830	4.0589	4.1486	4.5757
H4	3.2097	2.7002	0.9626		1.9630	2.8199	2.2874	2.7069	2.5868	4.1087	4.5951	4.3448	4.8199
C5	2.4094	2.4042	1.4275	1.9630		1.0938	1.0976	1.5263	2.1461	2.5303	2.7731	2.8119	3.4719
H6	2.6853	2.7124	2.0186	2.8199	1.0938		1.7804	2.1551	3.0556	2.7583	2.5500	3.1433	3.7477
H7	3.3649	3.4386	2.0877	2.2874	1.0976	1.7804		2.1764	2.4819	2.8138	3.1608	2.6520	3.8134
C8	1.4187	1.9365	2.4338	2.7069	1.5263	2.1551	2.1764		1.1051	1.5186	2.1572	2.1682	2.1513
H9	2.0620	2.4130	2.7168	2.5868	2.1461	3.0556	2.4819	1.1051		2.1501	3.0640	2.4837	2.4917
C10	2.3834	3.1984	3.7830	4.1087	2.5303	2.7583	2.8138	1.5186	2.1501		1.0943	1.0948	1.0924
H11	2.6644	3.4423	4.0589	4.5951	2.7731	2.5500	3.1608	2.1572	3.0640	1.0943		1.7821	1.7705
H12	3.3427	4.0579	4.1486	4.3448	2.8119	3.1433	2.6520	2.1682	2.4837	1.0948	1.7821		1.7744
H13	2.6087	3.5398	4.5757	4.8199	3.4719	3.7477	3.8134	2.1513	2.4917	1.0924	1.7705	1.7744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	109.743	O1	C8	H9	108.938
O1	C8	C10	108.426	H2	O1	C8	107.021
O3	C5	H6	105.612	O3	C5	H7	110.860
O3	C5	C8	110.918	H4	O3	C5	108.873
C5	C8	H9	108.221	C5	C8	C10	112.405
H6	C5	H7	108.673	H6	C5	C8	109.573
H7	C5	C8	111.032	C8	C10	H11	110.237
C8	C10	H12	111.091	C8	C10	H13	109.886
H9	C8	C10	109.053	H11	C10	H12	108.988
H11	C10	H13	108.125	H12	C10	H13	108.442

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.525
2	H	0.368
3	O	-0.576
4	H	0.363
5	C	-0.200
6	H	0.166
7	H	0.138
8	C	0.146
9	H	0.117
10	C	-0.498
11	H	0.169
12	H	0.152
13	H	0.179

	x	y	z	Total
	0.441	-1.980	1.688	2.639
CHELPG
AIM
ESP

	x	y	z
x	7.292	0.173	0.138
y	0.173	6.680	-0.035
z	0.138	-0.035	6.340

<r²>	133.025
(<r²>)^1/2	11.534

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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