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	hartrees
Energy at 0K	-268.848682
Energy at 298.15K	-268.858774
Nuclear repulsion energy	194.427130

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3711	28.61
2	A	3827	3672	133.32
3	A	3120	2994	34.06
4	A	3103	2977	55.67
5	A	3067	2943	58.07
6	A	3056	2932	24.51
7	A	3016	2893	60.07
8	A	2981	2860	75.05
9	A	1528	1466	2.75
10	A	1515	1454	3.78
11	A	1500	1439	88.16
12	A	1479	1419	7.80
13	A	1458	1399	2.70
14	A	1415	1358	2.07
15	A	1386	1329	0.64
16	A	1321	1268	37.68
17	A	1294	1241	2.08
18	A	1238	1188	14.86
19	A	1213	1164	49.32
20	A	1150	1103	35.32
21	A	1135	1089	15.38
22	A	1124	1078	85.81
23	A	983	943	1.24
24	A	928	890	9.71
25	A	920	882	2.92
26	A	838	804	8.85
27	A	566	543	136.34
28	A	510	489	1.97
29	A	391	375	4.35
30	A	336	323	21.19
31	A	288	276	68.71
32	A	222	213	2.78
33	A	107	103	0.88

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.044	-0.347
C2	1.292	0.467	0.169
C3	-1.257	0.403	0.308
H4	-0.089	0.895	-1.442
H5	-0.021	2.134	-0.153
O6	1.291	-0.943	-0.086
O7	-1.494	-0.918	-0.142
H8	2.074	-1.317	0.336
H9	-0.634	-1.360	-0.088
H10	2.151	0.955	-0.336
H11	1.380	0.665	1.258
H12	-1.140	0.447	1.416
H13	-2.159	0.989	0.057

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5273	1.5355	1.1063	1.1074	2.3971	2.4601	3.2321	2.4929	2.1774	2.1668	2.1699	2.1726
C2	1.5273		2.5530	2.1640	2.1466	1.4323	3.1271	1.9552	2.6667	1.1093	1.1110	2.7327	3.4917
C3	1.5355	2.5530		2.1608	2.1762	2.9082	1.4159	3.7488	1.9104	3.5113	2.8149	1.1149	1.1049
H4	1.1063	2.1640	2.1608		1.7885	2.6682	2.6373	3.5683	2.6862	2.4982	3.0822	3.0778	2.5577
H5	1.1074	2.1466	2.1762	1.7885		3.3457	3.3893	4.0672	3.5475	2.4783	2.4729	2.5615	2.4337
O6	2.3971	1.4323	2.9082	2.6682	3.3457		2.7865	0.9651	1.9702	2.0979	2.0977	3.1774	3.9568
O7	2.4601	3.1271	1.4159	2.6373	3.3893	2.7865		3.6225	0.9683	4.1029	3.5681	2.1015	2.0298
H8	3.2321	1.9552	3.7488	3.5683	4.0672	0.9651	3.6225		2.7417	2.3705	2.2939	3.8217	4.8286
H9	2.4929	2.6667	1.9104	2.6862	3.5475	1.9702	0.9683	2.7417		3.6296	3.1572	2.4037	2.8039
H10	2.1774	1.1093	3.5113	2.4982	2.4783	2.0979	4.1029	2.3705	3.6296		1.7942	3.7621	4.3275
H11	2.1668	1.1110	2.8149	3.0822	2.4729	2.0977	3.5681	2.2939	3.1572	1.7942		2.5340	3.7511
H12	2.1699	2.7327	1.1149	3.0778	2.5615	3.1774	2.1015	3.8217	2.4037	3.7621	2.5340		1.7831
H13	2.1726	3.4917	1.1049	2.5577	2.4337	3.9568	2.0298	4.8286	2.8039	4.3275	3.7511	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.133	C1	C2	H10	110.342
C1	C2	H11	109.417	C1	C3	O7	112.865
C1	C3	H12	108.880	C1	C3	H13	109.665
C2	C1	C3	112.933	C2	C1	H4	109.465
C2	C1	H5	108.065	C2	O6	H8	107.682
C3	C1	H4	108.669	C3	C1	H5	109.799
C3	O7	H9	104.951	H4	C1	H5	107.785
O6	C2	H10	110.619	O6	C2	H11	110.503
O7	C3	H12	111.726	O7	C3	H13	106.616
H10	C2	H11	107.825	H12	C3	H13	106.887

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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