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	hartrees
Energy at 0K	-269.545719
Energy at 298.15K	-269.555736
Nuclear repulsion energy	195.166374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3878	3735	35.04
2	A	3777	3638	141.20
3	A	3087	2973	35.18
4	A	3075	2961	52.14
5	A	3040	2928	44.64
6	A	3024	2912	31.40
7	A	2986	2876	62.49
8	A	2947	2838	78.40
9	A	1519	1463	2.72
10	A	1507	1451	3.00
11	A	1470	1415	82.40
12	A	1455	1401	6.67
13	A	1446	1392	3.27
14	A	1394	1342	0.97
15	A	1374	1323	0.78
16	A	1308	1260	27.12
17	A	1285	1237	3.68
18	A	1230	1185	9.74
19	A	1201	1157	59.02
20	A	1135	1093	27.56
21	A	1110	1069	74.54
22	A	1095	1054	63.95
23	A	970	934	1.65
24	A	916	882	5.62
25	A	912	878	11.80
26	A	826	795	7.83
27	A	559	538	141.20
28	A	502	484	2.59
29	A	388	374	4.94
30	A	332	320	16.12
31	A	278	267	80.93
32	A	207	199	2.29
33	A	108	104	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.032	1.038	-0.343
C2	1.278	0.474	0.177
C3	-1.264	0.399	0.294
H4	-0.082	0.898	-1.428
H5	-0.035	2.118	-0.150
O6	1.307	-0.929	-0.094
O7	-1.480	-0.929	-0.131
H8	2.077	-1.310	0.334
H9	-0.620	-1.364	-0.085
H10	2.126	0.975	-0.309
H11	1.352	0.655	1.260
H12	-1.175	0.460	1.393
H13	-2.158	0.966	0.015

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5177	1.5271	1.0956	1.0968	2.3923	2.4519	3.2276	2.4867	2.1592	2.1517	2.1576	2.1571
C2	1.5177		2.5456	2.1467	2.1289	1.4293	3.1095	1.9612	2.6549	1.0986	1.1003	2.7381	3.4743
C3	1.5271	2.5456		2.1475	2.1586	2.9201	1.4113	3.7533	1.9157	3.4913	2.8001	1.1043	1.0941
H4	1.0956	2.1467	2.1475		1.7670	2.6553	2.6415	3.5561	2.6861	2.4774	3.0567	3.0573	2.5285
H5	1.0968	2.1289	2.1586	1.7670		3.3296	3.3720	4.0551	3.5313	2.4501	2.4598	2.5354	2.4207
O6	2.3923	1.4293	2.9201	2.6553	3.3296		2.7876	0.9596	1.9756	2.0834	2.0843	3.2104	3.9506
O7	2.4519	3.1095	1.4113	2.6415	3.3720	2.7876		3.6074	0.9654	4.0819	3.5300	2.0843	2.0174
H8	3.2276	1.9612	3.7533	3.5561	4.0551	0.9596	3.6074		2.7294	2.3740	2.2903	3.8517	4.8180
H9	2.4867	2.6549	1.9157	2.6861	3.5313	1.9756	0.9654	2.7294		3.6141	3.1260	2.4130	2.7936
H10	2.1592	1.0986	3.4913	2.4774	2.4501	2.0834	4.0819	2.3740	3.6141		1.7787	3.7501	4.2962
H11	2.1517	1.1003	2.8001	3.0567	2.4598	2.0843	3.5300	2.2903	3.1260	1.7787		2.5381	3.7367
H12	2.1576	2.7381	1.1043	3.0573	2.5354	3.2104	2.0843	3.8517	2.4130	3.7501	2.5381		1.7663
H13	2.1571	3.4743	1.0941	2.5285	2.4207	3.9506	2.0174	4.8180	2.7936	4.2962	3.7367	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.508	C1	C2	H10	110.209
C1	C2	H11	109.518	C1	C3	O7	113.055
C1	C3	H12	109.104	C1	C3	H13	109.654
C2	C1	C3	113.457	C2	C1	H4	109.404
C2	C1	H5	107.948	C2	O6	H8	108.773
C3	C1	H4	108.823	C3	C1	H5	109.619
C3	O7	H9	105.894	H4	C1	H5	107.417
O6	C2	H10	110.328	O6	C2	H11	110.297
O7	C3	H12	111.318	O7	C3	H13	106.577
H10	C2	H11	107.978	H12	C3	H13	106.920

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

using model chemistry: B3PW91/6-311G**

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	-0.325
2	C	-0.031
3	C	-0.005
4	H	0.142
5	H	0.122
6	O	-0.431
7	O	-0.406
8	H	0.257
9	H	0.244
10	H	0.118
11	H	0.111
12	H	0.089
13	H	0.116

	x	y	z	Total
	3.056	1.373	1.246	3.574
CHELPG
AIM
ESP

	x	y	z
x	6.917	-0.148	0.099
y	-0.148	6.480	0.005
z	0.099	0.005	5.709

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-311G**

States and conformations

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