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	hartrees
Energy at 0K	-268.047006
Energy at 298.15K	-268.057257
Nuclear repulsion energy	195.641883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4189	3805	59.85
2	A	4155	3775	129.87
3	A	3225	2930	69.20
4	A	3214	2920	71.97
5	A	3180	2889	86.85
6	A	3164	2874	20.53
7	A	3141	2854	65.98
8	A	3120	2834	65.91
9	A	1653	1502	1.89
10	A	1641	1491	0.82
11	A	1596	1450	13.90
12	A	1587	1441	59.50
13	A	1576	1432	31.96
14	A	1517	1378	6.26
15	A	1499	1362	1.82
16	A	1421	1291	34.22
17	A	1390	1263	9.68
18	A	1330	1208	10.14
19	A	1300	1181	114.57
20	A	1235	1122	30.31
21	A	1207	1097	69.49
22	A	1192	1083	55.90
23	A	1039	944	2.28
24	A	995	904	8.85
25	A	982	892	10.37
26	A	870	791	8.11
27	A	545	496	28.75
28	A	522	475	144.88
29	A	415	377	8.14
30	A	349	317	34.75
31	A	298	271	79.98
32	A	205	187	2.88
33	A	118	107	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	-0.023	1.025	-0.341
C2	1.296	0.461	0.159
C3	-1.254	0.399	0.311
H4	-0.091	0.891	-1.417
H5	-0.021	2.096	-0.143
O6	1.315	-0.932	-0.066
O7	-1.523	-0.894	-0.147
H8	2.115	-1.302	0.261
H9	-0.725	-1.394	-0.109
H10	2.124	0.936	-0.363
H11	1.406	0.668	1.223
H12	-1.138	0.409	1.397
H13	-2.128	0.995	0.077

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5193	1.5271	1.0865	1.0884	2.3867	2.4431	3.2169	2.5296	2.1485	2.1481	2.1545	2.1459
C2	1.5193		2.5551	2.1429	2.1211	1.4106	3.1423	1.9462	2.7563	1.0877	1.0894	2.7313	3.4662
C3	1.5271	2.5551		2.1399	2.1460	2.9174	1.3974	3.7740	1.9155	3.4856	2.8243	1.0918	1.0836
H4	1.0865	2.1429	2.1399		1.7544	2.6694	2.6164	3.5340	2.7078	2.4532	3.0427	3.0404	2.5275
H5	1.0884	2.1211	2.1460	1.7544		3.3101	3.3453	4.0334	3.5600	2.4475	2.4375	2.5426	2.3872
O6	2.3867	1.4106	2.9174	2.6694	3.3101		2.8393	0.9399	2.0926	2.0575	2.0558	3.1549	3.9478
O7	2.4431	3.1423	1.3974	2.6164	3.3453	2.8393		3.6834	0.9421	4.0857	3.5905	2.0563	1.9954
H8	3.2169	1.9462	3.7740	3.5340	4.0334	0.9399	3.6834		2.8659	2.3237	2.3037	3.8470	4.8280
H9	2.5296	2.7563	1.9155	2.7078	3.5600	2.0926	0.9421	2.8659		3.6895	3.2506	2.3848	2.7760
H10	2.1485	1.0877	3.4856	2.4532	2.4475	2.0575	4.0857	2.3237	3.6895		1.7608	3.7432	4.2743
H11	2.1481	1.0894	2.8243	3.0427	2.4375	2.0558	3.5905	2.3037	3.2506	1.7608		2.5630	3.7293
H12	2.1545	2.7313	1.0918	3.0404	2.5426	3.1549	2.0563	3.8470	2.3848	3.7432	2.5630		1.7510
H13	2.1459	3.4662	1.0836	2.5275	2.3872	3.9478	1.9954	4.8280	2.7760	4.2743	3.7293	1.7510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	109.039	C1	C2	H10	109.891
C1	C2	H11	109.759	C1	C3	O7	113.239
C1	C3	H12	109.590	C1	C3	H13	109.388
C2	C1	C3	114.009	C2	C1	H4	109.518
C2	C1	H5	107.706	C2	O6	H8	110.173
C3	C1	H4	108.755	C3	C1	H5	109.120
C3	O7	H9	108.346	H4	C1	H5	107.540
O6	C2	H10	110.216	O6	C2	H11	109.972
O7	C3	H12	110.801	O7	C3	H13	106.394
H10	C2	H11	107.954	H12	C3	H13	107.204

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

using model chemistry: HF/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	-0.262
2	C	0.103
3	C	0.131
4	H	0.111
5	H	0.089
6	O	-0.506
7	O	-0.485
8	H	0.260
9	H	0.263
10	H	0.081
11	H	0.074
12	H	0.057
13	H	0.083

	x	y	z	Total
	3.190	1.462	1.197	3.708
CHELPG
AIM
ESP

	x	y	z
x	6.295	-0.188	0.068
y	-0.188	5.966	0.020
z	0.068	0.020	5.307

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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