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	hartrees
Energy at 0K	-268.013306
Energy at 298.15K	-268.023587
Nuclear repulsion energy	195.325283

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3431	7.84
2	A	3344	3192	215.04
3	A	3151	3008	21.83
4	A	3110	2968	58.94
5	A	3093	2952	39.47
6	A	3079	2939	28.76
7	A	3035	2898	44.37
8	A	2964	2830	90.38
9	A	1595	1522	19.18
10	A	1577	1505	6.54
11	A	1557	1486	105.96
12	A	1520	1451	8.46
13	A	1460	1393	4.09
14	A	1428	1363	6.26
15	A	1414	1349	3.34
16	A	1336	1275	20.99
17	A	1309	1250	3.09
18	A	1239	1183	27.01
19	A	1225	1169	29.37
20	A	1146	1094	20.61
21	A	1081	1032	76.10
22	A	1075	1027	16.32
23	A	973	929	3.49
24	A	939	896	2.31
25	A	915	874	29.04
26	A	833	795	4.98
27	A	755	721	161.10
28	A	515	491	3.82
29	A	385	368	2.04
30	A	353	337	9.49
31	A	292	279	67.44
32	A	286	273	54.12
33	A	108	103	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-0.043	1.077	-0.352
C2	1.259	0.500	0.192
C3	-1.263	0.400	0.292
H4	-0.085	0.905	-1.432
H5	-0.055	2.157	-0.165
O6	1.236	-0.937	-0.106
O7	-1.385	-0.976	-0.120
H8	1.978	-1.386	0.368
H9	-0.441	-1.313	-0.122
H10	2.126	0.978	-0.281
H11	1.308	0.672	1.276
H12	-1.181	0.512	1.389
H13	-2.177	0.915	-0.019

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5255	1.5369	1.0943	1.0960	2.3994	2.4633	3.2663	2.4336	2.1730	2.1548	2.1550	2.1659
C2	1.5255		2.5268	2.1473	2.1457	1.4676	3.0440	2.0250	2.5047	1.0972	1.0991	2.7179	3.4682
C3	1.5369	2.5268		2.1485	2.1805	2.8629	1.4413	3.7013	1.9447	3.4859	2.7669	1.1054	1.0941
H4	1.0943	2.1473	2.1485		1.7814	2.6270	2.6360	3.5698	2.6005	2.4941	3.0549	3.0515	2.5245
H5	1.0960	2.1457	2.1805	1.7814		3.3538	3.4034	4.1193	3.4913	2.4827	2.4785	2.5272	2.4629
O6	2.3994	1.4676	2.8629	2.6270	3.3538		2.6217	0.9872	1.7189	2.1190	2.1226	3.1902	3.8849
O7	2.4633	3.0440	1.4413	2.6360	3.4034	2.6217		3.4224	1.0025	4.0211	3.4521	2.1285	2.0524
H8	3.2663	2.0250	3.7013	3.5698	4.1193	0.9872	3.4224		2.4687	2.4554	2.3468	3.8235	4.7651
H9	2.4336	2.5047	1.9447	2.6005	3.4913	1.7189	1.0025	2.4687		3.4440	2.9921	2.4816	2.8264
H10	2.1730	1.0972	3.4859	2.4941	2.4827	2.1190	4.0211	2.4554	3.4440		1.7857	3.7338	4.3119
H11	2.1548	1.0991	2.7669	3.0549	2.4785	2.1226	3.4521	2.3468	2.9921	1.7857		2.4966	3.7264
H12	2.1550	2.7179	1.1054	3.0515	2.5272	3.1902	2.1285	3.8235	2.4816	3.7338	2.4966		1.7712
H13	2.1659	3.4682	1.0941	2.5245	2.4629	3.8849	2.0524	4.7651	2.8264	4.3119	3.7264	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	106.557	C1	C2	H10	110.834
C1	C2	H11	109.297	C1	C3	O7	111.569
C1	C3	H12	108.181	C1	C3	H13	109.666
C2	C1	C3	111.195	C2	C1	H4	108.982
C2	C1	H5	108.763	C2	O6	H8	109.602
C3	C1	H4	108.305	C3	C1	H5	110.711
C3	O7	H9	104.011	H4	C1	H5	108.839
O6	C2	H10	110.584	O6	C2	H11	110.766
O7	C3	H12	112.733	O7	C3	H13	107.304
H10	C2	H11	108.791	H12	C3	H13	107.276

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

using model chemistry: mPW1PW91/3-21G

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	-0.506
2	C	-0.187
3	C	-0.151
4	H	0.250
5	H	0.216
6	O	-0.572
7	O	-0.608
8	H	0.372
9	H	0.370
10	H	0.217
11	H	0.208
12	H	0.171
13	H	0.219

	x	y	z	Total
	3.690	1.587	1.366	4.242
CHELPG
AIM
ESP

	x	y	z
x	6.001	-0.292	0.183
y	-0.292	5.710	0.052
z	0.183	0.052	4.722

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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