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	hartrees
Energy at 0K	-269.479438
Energy at 298.15K	-269.489508
Nuclear repulsion energy	193.599420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3668	3528	6.68
2	A	3534	3400	107.16
3	A	3110	2992	53.14
4	A	3103	2985	41.61
5	A	3063	2946	63.42
6	A	3044	2929	15.59
7	A	3013	2898	49.81
8	A	2974	2861	78.43
9	A	1564	1504	2.51
10	A	1552	1493	0.91
11	A	1515	1457	8.23
12	A	1476	1420	90.10
13	A	1454	1399	10.88
14	A	1416	1362	1.26
15	A	1407	1354	3.23
16	A	1315	1265	17.50
17	A	1283	1234	2.40
18	A	1224	1178	11.56
19	A	1206	1160	56.92
20	A	1147	1104	14.36
21	A	1078	1037	10.73
22	A	1056	1016	109.52
23	A	947	911	2.86
24	A	924	889	6.45
25	A	902	868	26.77
26	A	824	793	15.26
27	A	615	592	201.98
28	A	514	495	3.53
29	A	382	368	4.79
30	A	336	324	22.72
31	A	286	275	119.43
32	A	223	215	9.48
33	A	114	110	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-0.030	1.066	-0.345
C2	1.288	0.494	0.169
C3	-1.262	0.417	0.305
H4	-0.091	0.924	-1.430
H5	-0.031	2.148	-0.152
O6	1.266	-0.955	-0.069
O7	-1.459	-0.948	-0.137
H8	2.077	-1.384	0.262
H9	-0.579	-1.389	-0.122
H10	2.141	0.948	-0.354
H11	1.395	0.691	1.246
H12	-1.171	0.469	1.404
H13	-2.169	0.959	0.024

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5263	1.5360	1.0965	1.0991	2.4167	2.4777	3.2884	2.5244	2.1743	2.1690	2.1708	2.1730
C2	1.5263		2.5552	2.1557	2.1391	1.4694	3.1183	2.0398	2.6676	1.0982	1.1001	2.7516	3.4918
C3	1.5360	2.5552		2.1537	2.1723	2.9009	1.4485	3.7947	1.9775	3.5063	2.8324	1.1039	1.0935
H4	1.0965	2.1557	2.1537		1.7707	2.6884	2.6548	3.5914	2.7013	2.4781	3.0708	3.0665	2.5363
H5	1.0991	2.1391	2.1723	1.7707		3.3639	3.4094	4.1339	3.5784	2.4889	2.4718	2.5564	2.4530
O6	2.4167	1.4694	2.9009	2.6884	3.3639		2.7262	0.9760	1.8955	2.1139	2.1113	3.1839	3.9339
O7	2.4777	3.1183	1.4485	2.6548	3.4094	2.7262		3.5859	0.9849	4.0745	3.5705	2.1135	2.0413
H8	3.2884	2.0398	3.7947	3.5914	4.1339	0.9760	3.5859		2.6838	2.4131	2.3957	3.9101	4.8563
H9	2.5244	2.6676	1.9775	2.7013	3.5784	1.8955	0.9849	2.6838		3.5927	3.1769	2.4761	2.8396
H10	2.1743	1.0982	3.5063	2.4781	2.4889	2.1139	4.0745	2.4131	3.5927		1.7842	3.7794	4.3265
H11	2.1690	1.1001	2.8324	3.0708	2.4718	2.1113	3.5705	2.3957	3.1769	1.7842		2.5802	3.7781
H12	2.1708	2.7516	1.1039	3.0665	2.5564	3.1839	2.1135	3.9101	2.4761	3.7794	2.5802		1.7726
H13	2.1730	3.4918	1.0935	2.5363	2.4530	3.9339	2.0413	4.8563	2.8396	4.3265	3.7781	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.541	C1	C2	H10	110.829
C1	C2	H11	110.292	C1	C3	O7	112.206
C1	C3	H12	109.547	C1	C3	H13	110.325
C2	C1	C3	113.112	C2	C1	H4	109.461
C2	C1	H5	108.024	C2	O6	H8	111.451
C3	C1	H4	108.641	C3	C1	H5	109.946
C3	O7	H9	107.169	H4	C1	H5	107.507
O6	C2	H10	109.993	O6	C2	H11	109.670
O7	C3	H12	111.076	O7	C3	H13	105.993
H10	C2	H11	108.510	H12	C3	H13	107.543

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

using model chemistry: B3LYP/6-31G

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	-0.279
2	C	-0.025
3	C	-0.001
4	H	0.162
5	H	0.129
6	O	-0.632
7	O	-0.634
8	H	0.372
9	H	0.389
10	H	0.137
11	H	0.133
12	H	0.107
13	H	0.143

	x	y	z	Total
	3.787	1.776	1.248	4.365
CHELPG
AIM
ESP

	x	y	z
x	6.317	-0.266	0.155
y	-0.266	6.147	0.112
z	0.155	0.112	4.970

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31G

States and conformations

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