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	hartrees
Energy at 0K	-268.875026
Energy at 298.15K	-268.885109
Nuclear repulsion energy	194.860093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3699	15.18
2	A	3838	3674	74.36
3	A	3099	2967	41.08
4	A	3097	2965	45.96
5	A	3051	2921	65.89
6	A	3040	2911	14.64
7	A	3005	2877	61.18
8	A	2980	2853	64.99
9	A	1561	1494	2.69
10	A	1544	1478	0.70
11	A	1509	1445	84.71
12	A	1502	1438	13.79
13	A	1487	1423	11.41
14	A	1427	1366	0.43
15	A	1405	1345	0.61
16	A	1341	1284	40.23
17	A	1309	1253	2.42
18	A	1248	1195	14.91
19	A	1227	1175	71.97
20	A	1159	1109	24.52
21	A	1134	1086	26.71
22	A	1126	1078	88.03
23	A	985	943	1.99
24	A	935	896	8.14
25	A	923	884	6.47
26	A	836	801	8.39
27	A	554	531	173.96
28	A	514	492	5.84
29	A	400	382	6.53
30	A	331	317	29.61
31	A	283	271	88.39
32	A	217	208	1.76
33	A	113	108	1.71

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	1.042	-0.343
C2	1.304	0.459	0.147
C3	-1.235	0.408	0.329
H4	-0.099	0.897	-1.428
H5	0.000	2.124	-0.151
O6	1.273	-0.955	-0.062
O7	-1.520	-0.888	-0.161
H8	2.067	-1.344	0.308
H9	-0.695	-1.380	-0.121
H10	2.148	0.909	-0.398
H11	1.431	0.681	1.220
H12	-1.085	0.395	1.424
H13	-2.128	1.011	0.128

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5219	1.5316	1.0977	1.0998	2.3916	2.4551	3.2317	2.5254	2.1664	2.1585	2.1650	2.1664
C2	1.5219		2.5468	2.1546	2.1361	1.4301	3.1446	1.9646	2.7299	1.1005	1.1022	2.7098	3.4764
C3	1.5316	2.5468		2.1486	2.1685	2.8815	1.4148	3.7386	1.9212	3.4967	2.8246	1.1051	1.0957
H4	1.0977	2.1546	2.1486		1.7737	2.6789	2.6099	3.5678	2.6923	2.4720	3.0655	3.0586	2.5591
H5	1.0998	2.1361	2.1685	1.7737		3.3333	3.3745	4.0637	3.5727	2.4806	2.4519	2.5783	2.4177
O6	2.3916	1.4301	2.8815	2.6789	3.3333		2.7955	0.9589	2.0142	2.0860	2.0842	3.0971	3.9328
O7	2.4551	3.1446	1.4148	2.6099	3.3745	2.7955		3.6463	0.9612	4.0915	3.6162	2.0850	2.0151
H8	3.2317	1.9646	3.7386	3.5678	4.0637	0.9589	3.6463		2.7956	2.3621	2.3095	3.7690	4.8143
H9	2.5254	2.7299	1.9212	2.6923	3.5727	2.0142	0.9612	2.7956		3.6603	3.2501	2.3848	2.7985
H10	2.1664	1.1005	3.4967	2.4720	2.4806	2.0860	4.0915	2.3621	3.6603		1.7839	3.7465	4.3094
H11	2.1585	1.1022	2.8246	3.0655	2.4519	2.0842	3.6162	2.3095	3.2501	1.7839		2.5407	3.7374
H12	2.1650	2.7098	1.1051	3.0586	2.5783	3.0971	2.0850	3.7690	2.3848	3.7465	2.5407		1.7736
H13	2.1664	3.4764	1.0957	2.5591	2.4177	3.9328	2.0151	4.8143	2.7985	4.3094	3.7374	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.184	C1	C2	H10	110.371
C1	C2	H11	109.651	C1	C3	O7	112.805
C1	C3	H12	109.330	C1	C3	H13	109.986
C2	C1	C3	113.035	C2	C1	H4	109.607
C2	C1	H5	108.049	C2	O6	H8	109.045
C3	C1	H4	108.476	C3	C1	H5	109.903
C3	O7	H9	106.346	H4	C1	H5	107.635
O6	C2	H10	110.358	O6	C2	H11	110.107
O7	C3	H12	111.071	O7	C3	H13	106.070
H10	C2	H11	108.169	H12	C3	H13	107.399

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)

using model chemistry: QCISD/6-311G*

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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All results from a given calculation for C3H8O2 (1,3-Propanediol)

using model chemistry: QCISD/6-311G*

States and conformations

All results from a given calculation for C₃H₈O₂ (1,3-Propanediol)