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	hartrees
Energy at 0K	-265.950153
Energy at 298.15K	-265.959986
Nuclear repulsion energy	193.094834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3759	3319	17.75
2	A	3514	3103	0.70
3	A	3508	3097	1.25
4	A	3478	3071	103.27
5	A	3449	3046	2.16
6	A	3334	2944	0.86
7	A	3323	2934	4.45
8	A	3236	2857	29.90
9	A	1731	1528	90.69
10	A	1681	1484	6.01
11	A	1671	1475	7.38
12	A	1638	1446	0.48
13	A	1562	1379	15.81
14	A	1553	1371	6.99
15	A	1489	1315	13.81
16	A	1448	1279	7.74
17	A	1405	1241	4.32
18	A	1281	1131	10.74
19	A	1241	1096	7.53
20	A	1177	1039	3.05
21	A	1158	1022	1.39
22	A	1129	997	24.96
23	A	1007	889	5.13
24	A	976	862	9.54
25	A	896	791	1.01
26	A	849	750	63.98
27	A	588	519	5.81
28	A	477	421	36.60
29	A	463	409	37.75
30	A	414	365	10.24
31	A	308	272	2.11
32	A	201	177	0.06
33	A	117	103	4.09

Atom	x (Å)	y (Å)	z (Å)
O1	-0.194	1.395	-0.107
H2	0.821	1.235	-0.263
O3	1.874	-0.062	-0.147
H4	2.154	0.013	0.833
C5	0.662	-0.887	-0.060
H6	0.472	-1.255	-1.085
H7	0.784	-1.756	0.615
C8	-0.512	0.071	0.394
H9	-0.549	0.060	1.511
C10	-1.889	-0.413	-0.133
H11	-1.891	-0.446	-1.230
H12	-2.118	-1.417	0.252
H13	-2.679	0.275	0.196

	O1	H2	O3	H4	C5	H6	H7	C8	H9	C10	H11	H12	H13
O1		1.0397	2.5302	2.8818	2.4372	2.9023	3.3770	1.4511	2.1278	2.4788	2.7436	3.4258	2.7424
H2	1.0397		1.6746	2.1143	2.1372	2.6452	3.1171	1.8882	2.5315	3.1749	3.3335	3.9920	3.6583
O3	2.5302	1.6746		1.0222	1.4688	2.0661	2.1533	2.4504	2.9390	3.7795	3.9360	4.2345	4.5781
H4	2.8818	2.1143	1.0222		1.9582	2.8491	2.2479	2.7025	2.7871	4.1784	4.5633	4.5422	4.8814
C5	2.4372	2.1372	1.4688	1.9582		1.1056	1.1072	1.5812	2.1981	2.5951	2.8418	2.8469	3.5457
H6	2.9023	2.6452	2.0661	2.8491	1.1056		1.7995	2.2166	3.0844	2.6814	2.5015	2.9192	3.7294
H7	3.3770	3.1171	2.1533	2.2479	1.1072	1.7995		2.2505	2.4243	3.0831	3.5033	2.9443	4.0360
C8	1.4511	1.8882	2.4504	2.7025	1.5812	2.2166	2.2505		1.1183	1.5516	2.1915	2.1935	2.1852
H9	2.1278	2.5315	2.9390	2.7871	2.1981	3.0844	2.4243	1.1183		2.1730	3.0934	2.4956	2.5124
C10	2.4788	3.1749	3.7795	4.1784	2.5951	2.6814	3.0831	1.5516	2.1730		1.0977	1.0985	1.0978
H11	2.7436	3.3335	3.9360	4.5633	2.8418	2.5015	3.5033	2.1915	3.0934	1.0977		1.7861	1.7812
H12	3.4258	3.9920	4.2345	4.5422	2.8469	2.9192	2.9443	2.1935	2.4956	1.0985	1.7861		1.7829
H13	2.7424	3.6583	4.5781	4.8814	3.5457	3.7294	4.0360	2.1852	2.5124	1.0978	1.7812	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C8	C5	106.900	O1	C8	H9	111.160
O1	C8	C10	111.241	H2	O1	C8	97.211
O3	C5	H6	105.888	O3	C5	H7	112.663
O3	C5	C8	106.856	H4	O3	C5	102.156
C5	C8	H9	107.795	C5	C8	C10	111.862
H6	C5	H7	108.825	H6	C5	C8	109.914
H7	C5	C8	112.473	C8	C10	H11	110.459
C8	C10	H12	110.565	C8	C10	H13	109.950
H9	C8	C10	107.861	H11	C10	H12	108.833
H11	C10	H13	108.446	H12	C10	H13	108.530

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

using model chemistry: B1B95/STO-3G

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	-0.289
2	H	0.175
3	O	-0.239
4	H	0.194
5	C	-0.072
6	H	0.088
7	H	0.076
8	C	0.017
9	H	0.050
10	C	-0.234
11	H	0.079
12	H	0.073
13	H	0.083

	x	y	z	Total
	0.962	-1.899	1.298	2.494
CHELPG
AIM
ESP

	x	y	z
x	3.855	0.254	0.132
y	0.254	3.109	-0.099
z	0.132	-0.099	2.916

<r²>	131.190
(<r²>)^1/2	11.454

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

using model chemistry: B1B95/STO-3G

States and conformations

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