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	hartrees
Energy at 0K	-268.986227
Energy at 298.15K	-268.996272
Nuclear repulsion energy	195.200932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3914	3708	31.34
2	A	3870	3666	116.97
3	A	3142	2977	25.15
4	A	3124	2959	42.63
5	A	3091	2928	47.23
6	A	3080	2918	14.49
7	A	3044	2884	47.35
8	A	3016	2857	54.64
9	A	1560	1478	2.37
10	A	1547	1465	0.86
11	A	1503	1424	73.00
12	A	1495	1417	19.48
13	A	1484	1406	6.65
14	A	1427	1352	1.39
15	A	1405	1331	0.12
16	A	1334	1264	31.50
17	A	1309	1240	3.73
18	A	1253	1187	11.58
19	A	1225	1161	49.46
20	A	1159	1098	29.40
21	A	1137	1077	51.29
22	A	1127	1068	66.17
23	A	987	935	1.91
24	A	933	884	10.04
25	A	927	878	1.90
26	A	838	794	6.75
27	A	532	504	139.81
28	A	507	480	3.41
29	A	389	369	3.78
30	A	333	316	16.98
31	A	283	268	64.78
32	A	219	207	2.97
33	A	103	97	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	-0.025	1.037	-0.351
C2	1.283	0.467	0.179
C3	-1.255	0.403	0.302
H4	-0.080	0.883	-1.432
H5	-0.025	2.116	-0.165
O6	1.302	-0.932	-0.096
O7	-1.493	-0.917	-0.136
H8	2.065	-1.314	0.338
H9	-0.649	-1.371	-0.069
H10	2.138	0.962	-0.299
H11	1.350	0.645	1.260
H12	-1.147	0.450	1.398
H13	-2.148	0.979	0.043

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5217	1.5301	1.0941	1.0955	2.3882	2.4530	3.2201	2.5036	2.1643	2.1541	2.1585	2.1598
C2	1.5217		2.5422	2.1510	2.1328	1.4264	3.1175	1.9517	2.6784	1.0970	1.0984	2.7186	3.4715
C3	1.5301	2.5422		2.1497	2.1601	2.9126	1.4112	3.7386	1.9120	3.4907	2.7868	1.1017	1.0933
H4	1.0941	2.1510	2.1497		1.7697	2.6441	2.6300	3.5444	2.6954	2.4914	3.0584	3.0554	2.5420
H5	1.0955	2.1328	2.1601	1.7697		3.3258	3.3698	4.0483	3.5444	2.4549	2.4669	2.5445	2.4172
O6	2.3882	1.4264	2.9126	2.6441	3.3258		2.7950	0.9575	1.9998	2.0805	2.0815	3.1845	3.9464
O7	2.4530	3.1175	1.4112	2.6300	3.3698	2.7950		3.6112	0.9607	4.0909	3.5317	2.0834	2.0139
H8	3.2201	1.9517	3.7386	3.5444	4.0483	0.9575	3.6112		2.7451	2.3646	2.2806	3.8149	4.8057
H9	2.5036	2.6784	1.9120	2.6954	3.5444	1.9998	0.9607	2.7451		3.6417	3.1356	2.3913	2.7899
H10	2.1643	1.0970	3.4907	2.4914	2.4549	2.0805	4.0909	2.3646	3.6417		1.7754	3.7320	4.2989
H11	2.1541	1.0984	2.7868	3.0584	2.4669	2.0815	3.5317	2.2806	3.1356	1.7754		2.5086	3.7190
H12	2.1585	2.7186	1.1017	3.0554	2.5445	3.1845	2.0834	3.8149	2.3913	3.7320	2.5086		1.7655
H13	2.1598	3.4715	1.0933	2.5420	2.4172	3.9464	2.0139	4.8057	2.7899	4.2989	3.7190	1.7655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.162	C1	C2	H10	110.424
C1	C2	H11	109.539	C1	C3	O7	112.958
C1	C3	H12	109.115	C1	C3	H13	109.704
C2	C1	C3	112.814	C2	C1	H4	109.544
C2	C1	H5	108.057	C2	O6	H8	108.305
C3	C1	H4	108.865	C3	C1	H5	109.597
C3	O7	H9	105.862	H4	C1	H5	107.844
O6	C2	H10	110.391	O6	C2	H11	110.388
O7	C3	H12	111.413	O7	C3	H13	106.354
H10	C2	H11	107.939	H12	C3	H13	107.097

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

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)

States and conformations

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