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	hartrees
Energy at 0K	-268.758025
Energy at 298.15K	-268.768100
Nuclear repulsion energy	194.390687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3778	3598	18.99
2	A	3756	3576	102.84
3	A	3122	2973	31.61
4	A	3112	2964	48.04
5	A	3070	2924	61.34
6	A	3061	2915	17.07
7	A	3026	2881	53.27
8	A	2998	2855	61.92
9	A	1579	1503	1.93
10	A	1565	1490	0.16
11	A	1523	1450	15.88
12	A	1506	1434	82.99
13	A	1490	1419	16.08
14	A	1436	1367	1.28
15	A	1417	1350	0.26
16	A	1342	1278	34.65
17	A	1309	1247	2.24
18	A	1251	1191	21.28
19	A	1230	1172	54.07
20	A	1167	1111	27.12
21	A	1135	1081	13.33
22	A	1126	1072	106.51
23	A	991	943	2.17
24	A	941	897	5.07
25	A	933	889	8.84
26	A	843	803	8.95
27	A	549	523	178.56
28	A	519	494	3.25
29	A	397	378	4.61
30	A	337	321	25.51
31	A	289	276	76.83
32	A	221	210	2.83
33	A	108	103	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	1.039	-0.348
C2	1.295	0.468	0.163
C3	-1.247	0.411	0.316
H4	-0.090	0.885	-1.433
H5	-0.012	2.124	-0.165
O6	1.291	-0.948	-0.080
O7	-1.512	-0.906	-0.148
H8	2.085	-1.331	0.326
H9	-0.668	-1.387	-0.082
H10	2.147	0.942	-0.349
H11	1.394	0.668	1.243
H12	-1.122	0.432	1.414
H13	-2.142	0.999	0.079

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5213	1.5303	1.0980	1.1006	2.3946	2.4602	3.2401	2.5254	2.1684	2.1596	2.1654	2.1655
C2	1.5213		2.5473	2.1538	2.1352	1.4368	3.1414	1.9719	2.7129	1.1012	1.1025	2.7219	3.4787
C3	1.5303	2.5473		2.1495	2.1658	2.9056	1.4211	3.7598	1.9300	3.4989	2.8103	1.1058	1.0967
H4	1.0980	2.1538	2.1495		1.7743	2.6635	2.6236	3.5684	2.7059	2.4860	3.0670	3.0619	2.5516
H5	1.1006	2.1352	2.1658	1.7743		3.3379	3.3813	4.0717	3.5730	2.4688	2.4655	2.5668	2.4207
O6	2.3946	1.4368	2.9056	2.6635	3.3379		2.8045	0.9708	2.0083	2.0917	2.0912	3.1557	3.9496
O7	2.4602	3.1414	1.4211	2.6236	3.3813	2.8045		3.6533	0.9734	4.1045	3.5857	2.0933	2.0194
H8	3.2401	1.9719	3.7598	3.5684	4.0717	0.9708	3.6533		2.7843	2.3718	2.3059	3.8181	4.8329
H9	2.5254	2.7129	1.9300	2.7059	3.5730	2.0083	0.9734	2.7843		3.6638	3.1990	2.3986	2.8090
H10	2.1684	1.1012	3.4989	2.4860	2.4688	2.0917	4.1045	2.3718	3.6638		1.7828	3.7492	4.3106
H11	2.1596	1.1025	2.8103	3.0670	2.4655	2.0912	3.5857	2.3059	3.1990	1.7828		2.5323	3.7365
H12	2.1654	2.7219	1.1058	3.0619	2.5668	3.1557	2.0933	3.8181	2.3986	3.7492	2.5323		1.7728
H13	2.1655	3.4787	1.0967	2.5516	2.4207	3.9496	2.0194	4.8329	2.8090	4.3106	3.7365	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.065	C1	C2	H10	110.531
C1	C2	H11	109.757	C1	C3	O7	112.887
C1	C3	H12	109.404	C1	C3	H13	109.947
C2	C1	C3	113.177	C2	C1	H4	109.569
C2	C1	H5	107.979	C2	O6	H8	108.418
C3	C1	H4	108.621	C3	C1	H5	109.739
C3	O7	H9	105.901	H4	C1	H5	107.611
O6	C2	H10	110.308	O6	C2	H11	110.185
O7	C3	H12	111.264	O7	C3	H13	105.935
H10	C2	H11	107.999	H12	C3	H13	107.200

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)