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	hartrees
Energy at 0K	-269.575780
Energy at 298.15K	-269.585789
Nuclear repulsion energy	194.488691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3831	3681	20.85
2	A	3744	3597	122.70
3	A	3093	2972	35.50
4	A	3073	2953	57.16
5	A	3044	2925	35.67
6	A	3025	2906	46.79
7	A	2989	2872	61.61
8	A	2944	2828	79.12
9	A	1538	1478	2.77
10	A	1525	1466	0.75
11	A	1481	1423	46.36
12	A	1470	1413	59.60
13	A	1458	1401	6.13
14	A	1405	1350	1.69
15	A	1386	1331	0.13
16	A	1311	1260	28.03
17	A	1286	1236	3.19
18	A	1233	1184	13.61
19	A	1204	1157	55.18
20	A	1140	1095	26.42
21	A	1105	1061	89.93
22	A	1086	1043	46.92
23	A	966	928	1.53
24	A	918	882	1.81
25	A	913	877	16.68
26	A	822	790	7.30
27	A	556	534	155.39
28	A	507	487	3.11
29	A	389	373	4.11
30	A	335	322	15.43
31	A	279	269	72.37
32	A	210	202	2.63
33	A	112	107	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.033	1.044	-0.345
C2	1.280	0.476	0.184
C3	-1.273	0.400	0.289
H4	-0.078	0.906	-1.431
H5	-0.037	2.124	-0.149
O6	1.316	-0.929	-0.103
O7	-1.479	-0.937	-0.127
H8	2.079	-1.316	0.342
H9	-0.614	-1.372	-0.064
H10	2.134	0.986	-0.287
H11	1.345	0.648	1.270
H12	-1.195	0.476	1.390
H13	-2.168	0.960	-0.003

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5244	1.5339	1.0963	1.0978	2.4015	2.4627	3.2406	2.5004	2.1679	2.1591	2.1631	2.1637
C2	1.5244		2.5555	2.1532	2.1351	1.4347	3.1158	1.9693	2.6580	1.1001	1.1014	2.7522	3.4863
C3	1.5339	2.5555		2.1551	2.1657	2.9356	1.4156	3.7661	1.9230	3.5038	2.8061	1.1060	1.0959
H4	1.0963	2.1532	2.1551		1.7687	2.6596	2.6585	3.5689	2.7109	2.4912	3.0639	3.0644	2.5322
H5	1.0978	2.1351	2.1657	1.7687		3.3392	3.3841	4.0687	3.5442	2.4547	2.4702	2.5342	2.4321
O6	2.4015	1.4347	2.9356	2.6596	3.3392		2.7952	0.9652	1.9804	2.0902	2.0909	3.2406	3.9640
O7	2.4627	3.1158	1.4156	2.6585	3.3841	2.7952		3.6095	0.9703	4.0962	3.5270	2.0923	2.0225
H8	3.2406	1.9693	3.7661	3.5689	4.0687	0.9652	3.6095		2.7246	2.3870	2.2932	3.8765	4.8312
H9	2.5004	2.6580	1.9230	2.7109	3.5442	1.9804	0.9703	2.7246		3.6276	3.1139	2.4217	2.8032
H10	2.1679	1.1001	3.5038	2.4912	2.4547	2.0902	4.0962	2.3870	3.6276		1.7776	3.7610	4.3108
H11	2.1591	1.1014	2.8061	3.0639	2.4702	2.0909	3.5270	2.2932	3.1139	1.7776		2.5478	3.7492
H12	2.1631	2.7522	1.1060	3.0644	2.5342	3.2406	2.0923	3.8765	2.4217	3.7610	2.5478		1.7669
H13	2.1637	3.4863	1.0959	2.5322	2.4321	3.9640	2.0225	4.8312	2.8032	4.3108	3.7492	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.459	C1	C2	H10	110.345
C1	C2	H11	109.568	C1	C3	O7	113.160
C1	C3	H12	108.968	C1	C3	H13	109.603
C2	C1	C3	113.361	C2	C1	H4	109.410
C2	C1	H5	107.915	C2	O6	H8	108.710
C3	C1	H4	108.903	C3	C1	H5	109.647
C3	O7	H9	105.897	H4	C1	H5	107.436
O6	C2	H10	110.399	O6	C2	H11	110.375
O7	C3	H12	111.560	O7	C3	H13	106.592
H10	C2	H11	107.694	H12	C3	H13	106.728

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.217
2	C	0.049
3	C	0.079
4	H	0.121
5	H	0.094
6	O	-0.545
7	O	-0.556
8	H	0.315
9	H	0.320
10	H	0.091
11	H	0.088
12	H	0.065
13	H	0.097

	x	y	z	Total
	3.038	1.277	1.236	3.519
CHELPG
AIM
ESP

	x	y	z
x	6.553	-0.213	0.138
y	-0.213	6.180	0.030
z	0.138	0.030	5.306

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31G**

States and conformations

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