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	hartrees
Energy at 0K	-266.955966
Energy at 298.15K	-266.966221
Nuclear repulsion energy	194.084999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3686	3444	8.90
2	A	3615	3378	132.19
3	A	3195	2986	24.70
4	A	3172	2964	48.98
5	A	3143	2937	41.23
6	A	3132	2927	24.70
7	A	3098	2894	40.26
8	A	3058	2858	66.06
9	A	1648	1540	3.93
10	A	1635	1528	0.30
11	A	1582	1479	10.37
12	A	1561	1458	108.85
13	A	1515	1416	10.44
14	A	1479	1382	3.02
15	A	1463	1367	1.54
16	A	1377	1287	21.64
17	A	1343	1255	3.35
18	A	1275	1191	20.11
19	A	1261	1179	49.07
20	A	1185	1108	18.49
21	A	1101	1029	84.79
22	A	1093	1022	3.48
23	A	993	928	3.92
24	A	959	896	3.69
25	A	936	874	24.62
26	A	832	777	6.21
27	A	688	643	191.75
28	A	524	490	4.17
29	A	386	361	2.33
30	A	346	323	16.47
31	A	297	277	110.81
32	A	263	246	15.77
33	A	107	100	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.074	-0.353
C2	1.294	0.485	0.169
C3	-1.251	0.420	0.317
H4	-0.091	0.900	-1.428
H5	-0.020	2.152	-0.170
O6	1.235	-0.963	-0.075
O7	-1.451	-0.941	-0.142
H8	2.017	-1.404	0.319
H9	-0.557	-1.355	-0.139
H10	2.149	0.929	-0.349
H11	1.388	0.689	1.240
H12	-1.130	0.475	1.408
H13	-2.152	0.972	0.054

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5344	1.5444	1.0907	1.0930	2.4106	2.4798	3.2794	2.4963	2.1761	2.1630	2.1651	2.1707
C2	1.5344		2.5500	2.1541	2.1496	1.4696	3.1096	2.0280	2.6279	1.0933	1.0948	2.7228	3.4829
C3	1.5444	2.5500		2.1496	2.1797	2.8719	1.4509	3.7426	1.9596	3.5010	2.8083	1.0984	1.0898
H4	1.0907	2.1541	2.1496		1.7758	2.6569	2.6260	3.5778	2.6384	2.4857	3.0579	3.0499	2.5399
H5	1.0930	2.1496	2.1797	1.7758		3.3597	3.4086	4.1270	3.5476	2.4959	2.4723	2.5567	2.4473
O6	2.4106	1.4696	2.8719	2.6569	3.3597		2.6877	0.9801	1.8357	2.1186	2.1174	3.1405	3.9039
O7	2.4798	3.1096	1.4509	2.6260	3.4086	2.6877		3.5295	0.9853	4.0621	3.5540	2.1235	2.0476
H8	3.2794	2.0280	3.7426	3.5778	4.1270	0.9801	3.5295		2.6151	2.4300	2.3721	3.8241	4.8067
H9	2.4963	2.6279	1.9596	2.6384	3.5476	1.8357	0.9853	2.6151		3.5466	3.1406	2.4634	2.8282
H10	2.1761	1.0933	3.5010	2.4857	2.4959	2.1186	4.0621	2.4300	3.5466		1.7784	3.7476	4.3201
H11	2.1630	1.0948	2.8083	3.0579	2.4723	2.1174	3.5540	2.3721	3.1406	1.7784		2.5330	3.7447
H12	2.1651	2.7228	1.0984	3.0499	2.5567	3.1405	2.1235	3.8241	2.4634	3.7476	2.5330		1.7678
H13	2.1707	3.4829	1.0898	2.5399	2.4473	3.9039	2.0476	4.8067	2.8282	4.3201	3.7447	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	106.712	C1	C2	H10	110.693
C1	C2	H11	109.572	C1	C3	O7	111.723
C1	C3	H12	108.846	C1	C3	H13	109.781
C2	C1	C3	111.835	C2	C1	H4	109.113
C2	C1	H5	108.633	C2	O6	H8	110.153
C3	C1	H4	108.083	C3	C1	H5	110.302
C3	O7	H9	105.499	H4	C1	H5	108.824
O6	C2	H10	110.653	O6	C2	H11	110.470
O7	C3	H12	112.067	O7	C3	H13	106.537
H10	C2	H11	108.731	H12	C3	H13	107.781

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

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

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