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	hartrees
Energy at 0K	-268.830373
Energy at 298.15K	-268.840453
Nuclear repulsion energy	194.838989

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3915	3686	22.08
2	A	3880	3652	102.09
3	A	3167	2982	33.39
4	A	3152	2968	51.99
5	A	3112	2930	65.23
6	A	3103	2921	16.47
7	A	3064	2885	56.92
8	A	3036	2858	65.68
9	A	1586	1493	2.20
10	A	1572	1480	0.02
11	A	1526	1437	11.83
12	A	1505	1417	59.34
13	A	1495	1407	39.36
14	A	1442	1357	2.46
15	A	1423	1340	0.15
16	A	1343	1264	29.54
17	A	1313	1236	3.35
18	A	1255	1181	15.55
19	A	1230	1157	59.14
20	A	1169	1100	30.01
21	A	1137	1070	12.92
22	A	1128	1062	107.00
23	A	992	934	2.03
24	A	943	888	4.87
25	A	935	880	8.71
26	A	844	795	9.35
27	A	546	514	164.64
28	A	516	486	5.35
29	A	396	372	4.66
30	A	335	316	23.08
31	A	284	268	75.15
32	A	218	205	2.93
33	A	108	102	1.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	1.039	-0.347
C2	1.294	0.467	0.163
C3	-1.247	0.409	0.314
H4	-0.088	0.889	-1.427
H5	-0.013	2.117	-0.160
O6	1.290	-0.946	-0.081
O7	-1.508	-0.907	-0.146
H8	2.073	-1.328	0.328
H9	-0.669	-1.380	-0.083
H10	2.141	0.940	-0.345
H11	1.390	0.667	1.238
H12	-1.122	0.435	1.407
H13	-2.136	0.996	0.077

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5205	1.5293	1.0921	1.0944	2.3930	2.4578	3.2304	2.5184	2.1622	2.1530	2.1575	2.1586
C2	1.5205		2.5454	2.1487	2.1292	1.4339	3.1355	1.9635	2.7063	1.0954	1.0969	2.7170	3.4710
C3	1.5293	2.5454		2.1451	2.1592	2.9034	1.4186	3.7470	1.9215	3.4913	2.8053	1.1001	1.0912
H4	1.0921	2.1487	2.1451		1.7658	2.6611	2.6231	3.5590	2.7008	2.4781	3.0550	3.0499	2.5423
H5	1.0944	2.1292	2.1592	1.7658		3.3297	3.3732	4.0564	3.5588	2.4606	2.4540	2.5516	2.4122
O6	2.3930	1.4339	2.9034	2.6611	3.3297		2.7992	0.9620	2.0071	2.0862	2.0854	3.1528	3.9414
O7	2.4578	3.1355	1.4186	2.6231	3.3732	2.7992		3.6368	0.9649	4.0943	3.5759	2.0886	2.0162
H8	3.2304	1.9635	3.7470	3.5590	4.0564	0.9620	3.6368		2.7736	2.3669	2.2963	3.8056	4.8144
H9	2.5184	2.7063	1.9215	2.7008	3.5588	2.0071	0.9649	2.7736		3.6536	3.1891	2.3912	2.7966
H10	2.1622	1.0954	3.4913	2.4781	2.4606	2.0862	4.0943	2.3669	3.6536		1.7728	3.7372	4.2972
H11	2.1530	1.0969	2.8053	3.0550	2.4540	2.0854	3.5759	2.2963	3.1891	1.7728		2.5279	3.7261
H12	2.1575	2.7170	1.1001	3.0499	2.5516	3.1528	2.0886	3.8056	2.3912	3.7372	2.5279		1.7635
H13	2.1586	3.4710	1.0912	2.5423	2.4122	3.9414	2.0162	4.8144	2.7966	4.2972	3.7261	1.7635

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.149	C1	C2	H10	110.442
C1	C2	H11	109.625	C1	C3	O7	112.915
C1	C3	H12	109.182	C1	C3	H13	109.792
C2	C1	C3	113.150	C2	C1	H4	109.567
C2	C1	H5	107.923	C2	O6	H8	108.467
C3	C1	H4	108.681	C3	C1	H5	109.654
C3	O7	H9	105.869	H4	C1	H5	107.728
O6	C2	H10	110.425	O6	C2	H11	110.269
O7	C3	H12	111.408	O7	C3	H13	106.168
H10	C2	H11	107.933	H12	C3	H13	107.178

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

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

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/6-31G**

States and conformations

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