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	hartrees
Energy at 0K	-267.034824
Energy at 298.15K	-267.044964
Nuclear repulsion energy	192.697449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3513	3376	1.20
2	A	3469	3334	110.21
3	A	3099	2979	23.30
4	A	3071	2951	48.72
5	A	3044	2926	31.65
6	A	3032	2914	34.34
7	A	2996	2880	38.14
8	A	2949	2834	68.41
9	A	1603	1541	4.47
10	A	1591	1529	0.29
11	A	1542	1482	25.16
12	A	1532	1473	86.46
13	A	1469	1412	5.94
14	A	1435	1380	3.65
15	A	1418	1363	1.63
16	A	1338	1286	23.92
17	A	1304	1253	2.76
18	A	1238	1190	38.05
19	A	1226	1178	16.54
20	A	1148	1104	19.03
21	A	1056	1015	65.21
22	A	1048	1007	4.17
23	A	962	925	3.38
24	A	923	888	5.24
25	A	903	867	24.58
26	A	802	771	5.80
27	A	683	656	178.51
28	A	508	488	4.07
29	A	375	361	2.08
30	A	338	325	11.88
31	A	290	278	100.42
32	A	263	252	13.85
33	A	104	100	0.67

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	1.080	-0.360
C2	1.300	0.489	0.177
C3	-1.258	0.427	0.316
H4	-0.084	0.894	-1.440
H5	-0.017	2.167	-0.184
O6	1.245	-0.971	-0.088
O7	-1.460	-0.951	-0.137
H8	2.011	-1.410	0.362
H9	-0.549	-1.352	-0.125
H10	2.166	0.944	-0.329
H11	1.377	0.685	1.260
H12	-1.138	0.496	1.415
H13	-2.167	0.980	0.043

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5430	1.5538	1.0983	1.1007	2.4251	2.4998	3.2938	2.4999	2.1914	2.1751	2.1769	2.1856
C2	1.5430		2.5627	2.1668	2.1630	1.4852	3.1295	2.0365	2.6268	1.1015	1.1031	2.7344	3.5036
C3	1.5538	2.5627		2.1635	2.1945	2.8953	1.4653	3.7505	1.9656	3.5228	2.8108	1.1073	1.0978
H4	1.0983	2.1668	2.1635		1.7895	2.6593	2.6452	3.5981	2.6441	2.5106	3.0770	3.0693	2.5577
H5	1.1007	2.1630	2.1945	1.7895		3.3832	3.4362	4.1478	3.5592	2.5066	2.4943	2.5699	2.4659
O6	2.4251	1.4852	2.8953	2.6593	3.3832		2.7056	0.9914	1.8340	2.1390	2.1397	3.1763	3.9317
O7	2.4998	3.1295	1.4653	2.6452	3.4362	2.7056		3.5372	0.9958	4.0967	3.5611	2.1465	2.0639
H8	3.2938	2.0365	3.7505	3.5981	4.1478	0.9914	3.5372		2.6066	2.4583	2.3664	3.8288	4.8235
H9	2.4999	2.6268	1.9656	2.6441	3.5592	1.8340	0.9958	2.6066		3.5620	3.1270	2.4764	2.8428
H10	2.1914	1.1015	3.5228	2.5106	2.5066	2.1390	4.0967	2.4583	3.5620		1.7924	3.7630	4.3489
H11	2.1751	1.1031	2.8108	3.0770	2.4943	2.1397	3.5611	2.3664	3.1270	1.7924		2.5270	3.7583
H12	2.1769	2.7344	1.1073	3.0693	2.5699	3.1763	2.1465	3.8288	2.4764	3.7630	2.5270		1.7819
H13	2.1856	3.5036	1.0978	2.5577	2.4659	3.9317	2.0639	4.8235	2.8428	4.3489	3.7583	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	106.407	C1	C2	H10	110.819
C1	C2	H11	109.451	C1	C3	O7	111.752
C1	C3	H12	108.614	C1	C3	H13	109.832
C2	C1	C3	111.687	C2	C1	H4	109.080
C2	C1	H5	108.646	C2	O6	H8	109.002
C3	C1	H4	108.097	C3	C1	H5	110.354
C3	O7	H9	104.386	H4	C1	H5	108.931
O6	C2	H10	110.695	O6	C2	H11	110.660
O7	C3	H12	112.351	O7	C3	H13	106.379
H10	C2	H11	108.795	H12	C3	H13	107.810

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

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

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