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	hartrees
Energy at 0K	-52.387165
Energy at 298.15K	-52.397394
Nuclear repulsion energy	112.684564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4091	3687	39.66
2	A	4044	3645	102.31
3	A	3318	2991	91.94
4	A	3298	2973	133.25
5	A	3275	2952	61.47
6	A	3234	2915	108.58
7	A	3216	2899	32.88
8	A	3212	2895	103.29
9	A	1666	1502	2.35
10	A	1654	1491	1.02
11	A	1613	1454	8.90
12	A	1570	1415	7.38
13	A	1557	1403	66.76
14	A	1523	1373	1.97
15	A	1483	1337	26.15
16	A	1406	1268	18.10
17	A	1362	1228	2.36
18	A	1310	1180	2.20
19	A	1274	1148	141.23
20	A	1230	1109	19.00
21	A	1187	1070	8.04
22	A	1157	1043	149.69
23	A	1022	921	6.22
24	A	998	900	5.06
25	A	971	875	20.83
26	A	876	790	12.94
27	A	576	519	307.84
28	A	537	484	4.26
29	A	405	365	9.41
30	A	345	311	94.13
31	A	311	281	77.19
32	A	200	181	5.99
33	A	117	106	2.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.008	1.056	-0.349
C2	1.322	0.474	0.147
C3	-1.240	0.427	0.336
H4	-0.094	0.909	-1.424
H5	0.002	2.131	-0.159
O6	1.267	-0.970	-0.032
O7	-1.530	-0.894	-0.161
H8	2.083	-1.421	0.177
H9	-0.741	-1.439	-0.180
H10	2.158	0.882	-0.421
H11	1.473	0.696	1.204
H12	-1.100	0.396	1.419
H13	-2.127	1.015	0.126

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5345	1.5434	1.0885	1.0920	2.4144	2.4803	3.2843	2.6054	2.1740	2.1758	2.1802	2.1718
C2	1.5345		2.5698	2.1590	2.1409	1.4554	3.1780	2.0423	2.8323	1.0892	1.0907	2.7372	3.4916
C3	1.5434	2.5698		2.1548	2.1667	2.8934	1.4401	3.8059	1.9984	3.5105	2.8613	1.0928	1.0848
H4	1.0885	2.1590	2.1548		1.7614	2.7050	2.6281	3.5680	2.7346	2.4648	3.0667	3.0591	2.5591
H5	1.0920	2.1409	2.1667	1.7614		3.3513	3.3909	4.1308	3.6466	2.5051	2.4659	2.5921	2.4210
O6	2.4144	1.4554	2.8934	2.7050	3.3513		2.8011	0.9558	2.0677	2.0906	2.0844	3.0942	3.9351
O7	2.4803	3.1780	1.4401	2.6281	3.3909	2.8011		3.6671	0.9588	4.1009	3.6616	2.0842	2.0206
H8	3.2843	2.0423	3.8059	3.5680	4.1308	0.9558	3.6671		2.8469	2.3803	2.4312	3.8701	4.8646
H9	2.6054	2.8323	1.9984	2.7346	3.6466	2.0677	0.9588	2.8469		3.7208	3.3725	2.4594	2.8346
H10	2.1740	1.0892	3.5105	2.4648	2.5051	2.0906	4.1009	2.3803	3.7208		1.7728	3.7727	4.3215
H11	2.1758	1.0907	2.8613	3.0667	2.4659	2.0844	3.6616	2.4312	3.3725	1.7728		2.5994	3.7712
H12	2.1802	2.7372	1.0928	3.0591	2.5921	3.0942	2.0842	3.8701	2.4594	3.7727	2.5994		1.7633
H13	2.1718	3.4916	1.0848	2.5591	2.4210	3.9351	2.0206	4.8646	2.8346	4.3215	3.7712	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.678	C1	C2	H10	110.771
C1	C2	H11	110.819	C1	C3	O7	112.423
C1	C3	H12	110.420	C1	C3	H13	110.230
C2	C1	C3	113.214	C2	C1	H4	109.622
C2	C1	H5	108.011	C2	O6	H8	114.172
C3	C1	H4	108.681	C3	C1	H5	109.407
C3	O7	H9	111.234	H4	C1	H5	107.767
O6	C2	H10	109.649	O6	C2	H11	109.062
O7	C3	H12	109.982	O7	C3	H13	105.448
H10	C2	H11	108.835	H12	C3	H13	108.147

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

using model chemistry: HF/CEP-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	-0.060
2	C	-0.080
3	C	-0.077
4	H	0.110
5	H	0.089
6	O	-0.649
7	O	-0.594
8	H	0.387
9	H	0.416
10	H	0.126
11	H	0.102
12	H	0.090
13	H	0.142

	x	y	z	Total
	4.168	2.105	1.250	4.834
CHELPG
AIM
ESP

	x	y	z
x	5.727	-0.277	0.098
y	-0.277	5.626	0.110
z	0.098	0.110	4.460

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-31G

States and conformations

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