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	hartrees
Energy at 0K	-268.851983
Energy at 298.15K	-268.862041
Nuclear repulsion energy	194.313409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3904	3690	30.32
2	A	3865	3654	108.70
3	A	3159	2987	42.33
4	A	3155	2983	36.10
5	A	3121	2950	50.70
6	A	3095	2926	19.50
7	A	3071	2904	53.52
8	A	3048	2882	59.13
9	A	1573	1487	1.86
10	A	1559	1474	0.65
11	A	1515	1432	10.69
12	A	1486	1404	31.65
13	A	1481	1400	47.65
14	A	1427	1349	2.84
15	A	1408	1331	1.20
16	A	1331	1258	24.45
17	A	1301	1230	3.97
18	A	1245	1177	10.59
19	A	1216	1149	63.62
20	A	1160	1096	30.40
21	A	1126	1064	5.98
22	A	1112	1051	127.22
23	A	980	926	2.48
24	A	936	885	5.23
25	A	929	878	9.37
26	A	838	792	11.23
27	A	544	514	166.06
28	A	515	487	3.13
29	A	394	372	5.50
30	A	331	313	32.25
31	A	294	278	73.32
32	A	209	197	1.96
33	A	107	101	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	1.036	-0.349
C2	1.299	0.469	0.163
C3	-1.244	0.416	0.317
H4	-0.083	0.889	-1.430
H5	-0.009	2.115	-0.160
O6	1.295	-0.951	-0.075
O7	-1.525	-0.901	-0.147
H8	2.089	-1.340	0.307
H9	-0.699	-1.400	-0.098
H10	2.145	0.933	-0.355
H11	1.398	0.665	1.236
H12	-1.114	0.423	1.408
H13	-2.131	1.006	0.086

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5204	1.5289	1.0931	1.0953	2.3962	2.4648	3.2415	2.5424	2.1623	2.1563	2.1613	2.1606
C2	1.5204		2.5481	2.1507	2.1273	1.4397	3.1545	1.9794	2.7480	1.0943	1.0959	2.7156	3.4731
C3	1.5289	2.5481		2.1501	2.1536	2.9103	1.4251	3.7674	1.9407	3.4926	2.8081	1.0988	1.0905
H4	1.0931	2.1507	2.1501		1.7668	2.6689	2.6326	3.5651	2.7186	2.4745	3.0588	3.0553	2.5508
H5	1.0953	2.1273	2.1536	1.7668		3.3331	3.3760	4.0695	3.5822	2.4646	2.4562	2.5579	2.4070
O6	2.3962	1.4397	2.9103	2.6689	3.3331		2.8219	0.9634	2.0441	2.0852	2.0838	3.1449	3.9495
O7	2.4648	3.1545	1.4251	2.6326	3.3760	2.8219		3.6693	0.9662	4.1079	3.5935	2.0838	2.0151
H8	3.2415	1.9794	3.7674	3.5651	4.0695	0.9634	3.6693		2.8181	2.3680	2.3155	3.8181	4.8340
H9	2.5424	2.7480	1.9407	2.7186	3.5822	2.0441	0.9662	2.8181		3.6865	3.2312	2.4005	2.8060
H10	2.1623	1.0943	3.4926	2.4745	2.4646	2.0852	4.1079	2.3680	3.6865		1.7777	3.7394	4.2992
H11	2.1563	1.0959	2.8081	3.0588	2.4562	2.0838	3.5935	2.3155	3.2312	1.7777		2.5291	3.7277
H12	2.1613	2.7156	1.0988	3.0553	2.5579	3.1449	2.0838	3.8181	2.4005	3.7394	2.5291		1.7674
H13	2.1606	3.4731	1.0905	2.5508	2.4070	3.9495	2.0151	4.8340	2.8060	4.2992	3.7277	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.064	C1	C2	H10	110.523
C1	C2	H11	109.946	C1	C3	O7	113.059
C1	C3	H12	109.583	C1	C3	H13	110.012
C2	C1	C3	113.361	C2	C1	H4	109.677
C2	C1	H5	107.734	C2	O6	H8	109.303
C3	C1	H4	109.042	C3	C1	H5	109.188
C3	O7	H9	106.931	H4	C1	H5	107.679
O6	C2	H10	109.997	O6	C2	H11	109.790
O7	C3	H12	110.642	O7	C3	H13	105.686
H10	C2	H11	108.517	H12	C3	H13	107.665

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

using model chemistry: QCISD/6-31+G**

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/6-31+G**

States and conformations

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