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	hartrees
Energy at 0K	-269.685541
Energy at 298.15K	-269.695448
HF Energy	-269.685541
Nuclear repulsion energy	194.166386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3704	35.65
2	A	3751	3629	121.32
3	A	3066	2966	36.27
4	A	3064	2964	44.35
5	A	3029	2930	51.60
6	A	3016	2918	11.43
7	A	2987	2890	55.38
8	A	2954	2858	63.10
9	A	1522	1473	2.41
10	A	1509	1460	2.32
11	A	1465	1417	13.47
12	A	1445	1398	54.42
13	A	1444	1397	10.34
14	A	1388	1343	1.10
15	A	1376	1332	3.03
16	A	1305	1262	20.88
17	A	1276	1235	4.04
18	A	1223	1184	6.43
19	A	1195	1156	53.62
20	A	1133	1096	17.18
21	A	1081	1046	70.96
22	A	1069	1034	85.64
23	A	951	920	3.77
24	A	913	884	1.27
25	A	904	875	20.14
26	A	810	784	8.64
27	A	511	495	81.90
28	A	498	482	37.87
29	A	383	371	5.72
30	A	328	317	15.08
31	A	267	259	78.50
32	A	184	178	3.15
33	A	106	102	0.90

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.032	-0.346
C2	1.296	0.469	0.164
C3	-1.257	0.406	0.309
H4	-0.088	0.896	-1.427
H5	-0.021	2.108	-0.152
O6	1.328	-0.941	-0.072
O7	-1.535	-0.906	-0.143
H8	2.138	-1.320	0.275
H9	-0.719	-1.417	-0.096
H10	2.131	0.960	-0.347
H11	1.391	0.677	1.236
H12	-1.139	0.430	1.402
H13	-2.138	1.004	0.071

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5220	1.5314	1.0922	1.0934	2.4070	2.4669	3.2540	2.5591	2.1551	2.1515	2.1591	2.1559
C2	1.5220		2.5584	2.1518	2.1268	1.4303	3.1622	1.9802	2.7729	1.0953	1.0967	2.7319	3.4767
C3	1.5314	2.5584		2.1496	2.1539	2.9395	1.4147	3.8090	1.9431	3.4957	2.8193	1.0997	1.0909
H4	1.0922	2.1518	2.1496		1.7615	2.6861	2.6436	3.5727	2.7424	2.4693	3.0549	3.0535	2.5412
H5	1.0934	2.1268	2.1539	1.7615		3.3357	3.3732	4.0742	3.5946	2.4473	2.4439	2.5452	2.3976
O6	2.4070	1.4303	2.9395	2.6861	3.3357		2.8633	0.9599	2.1018	2.0829	2.0819	3.1837	3.9766
O7	2.4669	3.1622	1.4147	2.6436	3.3732	2.8633		3.7198	0.9633	4.1189	3.6011	2.0804	2.0146
H8	3.2540	1.9802	3.8090	3.5727	4.0742	0.9599	3.7198		2.8835	2.3637	2.3382	3.8821	4.8711
H9	2.5591	2.7729	1.9431	2.7424	3.5946	2.1018	0.9633	2.8835		3.7207	3.2579	2.4149	2.8111
H10	2.1551	1.0953	3.4957	2.4693	2.4473	2.0829	4.1189	2.3637	3.7207		1.7707	3.7459	4.2896
H11	2.1515	1.0967	2.8193	3.0549	2.4439	2.0819	3.6011	2.3382	3.2579	1.7707		2.5473	3.7309
H12	2.1591	2.7319	1.0997	3.0535	2.5452	3.1837	2.0804	3.8821	2.4149	3.7459	2.5473		1.7601
H13	2.1559	3.4767	1.0909	2.5412	2.3976	3.9766	2.0146	4.8711	2.8111	4.2896	3.7309	1.7601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	109.192	C1	C2	H10	109.782
C1	C2	H11	109.416	C1	C3	O7	113.655
C1	C3	H12	109.188	C1	C3	H13	109.453
C2	C1	C3	113.831	C2	C1	H4	109.699
C2	C1	H5	107.687	C2	O6	H8	110.334
C3	C1	H4	108.877	C3	C1	H5	109.148
C3	O7	H9	108.087	H4	C1	H5	107.402
O6	C2	H10	110.419	O6	C2	H11	110.248
O7	C3	H12	111.043	O7	C3	H13	106.314
H10	C2	H11	107.765	H12	C3	H13	106.933

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.233
2	C	-0.084
3	C	-0.067
4	H	0.186
5	H	0.155
6	O	-0.436
7	O	-0.576
8	H	0.070
9	H	0.203
10	H	0.191
11	H	0.205
12	H	0.152
13	H	0.234

	x	y	z	Total
	2.945	1.579	1.117	3.523
CHELPG
AIM
ESP

	x	y	z
x	7.972	-0.055	0.031
y	-0.055	7.681	0.064
z	0.031	0.064	6.770

<r²>	130.594
(<r²>)^1/2	11.428

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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