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	hartrees
Energy at 0K	-269.525938
Energy at 298.15K	-269.535827
Nuclear repulsion energy	192.905570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3632	5.17
2	A	3548	3539	81.70
3	A	2992	2984	55.15
4	A	2989	2982	56.29
5	A	2948	2940	52.55
6	A	2929	2922	47.08
7	A	2899	2892	71.12
8	A	2847	2840	92.75
9	A	1496	1493	2.22
10	A	1482	1478	1.00
11	A	1447	1443	83.13
12	A	1434	1430	14.49
13	A	1415	1411	1.78
14	A	1359	1356	1.26
15	A	1346	1343	0.54
16	A	1282	1278	31.27
17	A	1252	1249	1.90
18	A	1195	1192	20.45
19	A	1173	1170	40.32
20	A	1103	1100	20.48
21	A	1034	1032	89.19
22	A	1021	1018	38.21
23	A	917	914	1.93
24	A	889	887	3.27
25	A	874	872	26.74
26	A	786	784	9.97
27	A	560	558	157.58
28	A	494	493	2.60
29	A	377	376	5.05
30	A	327	326	19.10
31	A	278	277	75.57
32	A	204	204	1.98
33	A	110	110	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	-0.028	1.054	-0.345
C2	1.294	0.483	0.177
C3	-1.275	0.410	0.299
H4	-0.081	0.914	-1.437
H5	-0.027	2.141	-0.153
O6	1.313	-0.947	-0.096
O7	-1.496	-0.939	-0.135
H8	2.089	-1.336	0.346
H9	-0.627	-1.385	-0.067
H10	2.151	0.974	-0.318
H11	1.378	0.663	1.266
H12	-1.187	0.467	1.406
H13	-2.177	0.972	0.017

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5321	1.5440	1.1019	1.1043	2.4221	2.4835	3.2669	2.5270	2.1811	2.1744	2.1797	2.1807
C2	1.5321		2.5728	2.1640	2.1460	1.4565	3.1469	1.9924	2.6912	1.1051	1.1067	2.7682	3.5092
C3	1.5440	2.5728		2.1661	2.1818	2.9488	1.4336	3.7904	1.9432	3.5267	2.8352	1.1116	1.1002
H4	1.1019	2.1640	2.1661		1.7767	2.6847	2.6697	3.5989	2.7315	2.4978	3.0822	3.0823	2.5513
H5	1.1043	2.1460	2.1818	1.7767		3.3677	3.4123	4.1014	3.5785	2.4772	2.4856	2.5646	2.4532
O6	2.4221	1.4565	2.9488	2.6847	3.3677		2.8094	0.9739	1.9894	2.1078	2.1099	3.2413	3.9850
O7	2.4835	3.1469	1.4336	2.6697	3.4123	2.8094		3.6391	0.9792	4.1222	3.5762	2.1088	2.0343
H8	3.2669	1.9924	3.7904	3.5989	4.1014	0.9739	3.6391		2.7483	2.4041	2.3121	3.8868	4.8620
H9	2.5270	2.6912	1.9432	2.7315	3.5785	1.9894	0.9792	2.7483		3.6536	3.1614	2.4322	2.8227
H10	2.1811	1.1051	3.5267	2.4978	2.4772	2.1078	4.1222	2.4041	3.6536		1.7902	3.7908	4.3414
H11	2.1744	1.1067	2.8352	3.0822	2.4856	2.1099	3.5762	2.3121	3.1614	1.7902		2.5762	3.7814
H12	2.1797	2.7682	1.1116	3.0823	2.5646	3.2413	2.1088	3.8868	2.4322	3.7908	2.5762		1.7790
H13	2.1807	3.5092	1.1002	2.5513	2.4532	3.9850	2.0343	4.8620	2.8227	4.3414	3.7814	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.254	C1	C2	H10	110.550
C1	C2	H11	109.929	C1	C3	O7	112.983
C1	C3	H12	109.246	C1	C3	H13	109.989
C2	C1	C3	113.522	C2	C1	H4	109.401
C2	C1	H5	107.873	C2	O6	H8	108.483
C3	C1	H4	108.755	C3	C1	H5	109.827
C3	O7	H9	105.740	H4	C1	H5	107.278
O6	C2	H10	109.983	O6	C2	H11	110.054
O7	C3	H12	111.267	O7	C3	H13	106.058
H10	C2	H11	108.072	H12	C3	H13	107.093

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

using model chemistry: BLYP/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	-0.425
2	C	-0.174
3	C	-0.160
4	H	0.204
5	H	0.185
6	O	-0.560
7	O	-0.536
8	H	0.381
9	H	0.371
10	H	0.189
11	H	0.177
12	H	0.156
13	H	0.192

	x	y	z	Total
	3.167	1.315	1.315	3.672
CHELPG
AIM
ESP

	x	y	z
x	7.204	-0.149	0.126
y	-0.149	6.801	0.000
z	0.126	0.000	5.872

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/6-311G*

States and conformations

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