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	hartrees
Energy at 0K	-268.077619
Energy at 298.15K	-268.087846
Nuclear repulsion energy	194.202737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3505	3382	2.10
2	A	3304	3188	176.21
3	A	3118	3009	26.80
4	A	3081	2973	62.88
5	A	3064	2957	36.59
6	A	3048	2941	38.15
7	A	3010	2904	45.57
8	A	2933	2830	92.39
9	A	1590	1535	9.95
10	A	1574	1519	1.82
11	A	1544	1490	109.28
12	A	1521	1468	6.85
13	A	1453	1402	6.09
14	A	1423	1373	5.02
15	A	1409	1360	1.81
16	A	1327	1281	21.10
17	A	1299	1254	2.98
18	A	1230	1186	31.12
19	A	1216	1173	22.15
20	A	1137	1097	19.25
21	A	1058	1021	74.29
22	A	1046	1010	8.18
23	A	962	928	3.08
24	A	923	891	4.48
25	A	900	869	31.24
26	A	814	786	5.52
27	A	733	708	155.07
28	A	512	494	3.73
29	A	381	368	2.11
30	A	348	336	9.05
31	A	291	280	95.99
32	A	278	269	15.09
33	A	111	107	0.35

Atom	x (Å)	y (Å)	z (Å)
C1	-0.040	1.081	-0.354
C2	1.269	0.501	0.193
C3	-1.270	0.406	0.292
H4	-0.081	0.909	-1.434
H5	-0.050	2.161	-0.166
O6	1.248	-0.945	-0.108
O7	-1.404	-0.977	-0.119
H8	1.992	-1.391	0.375
H9	-0.461	-1.326	-0.114
H10	2.136	0.980	-0.281
H11	1.320	0.672	1.278
H12	-1.189	0.520	1.390
H13	-2.181	0.925	-0.022

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5326	1.5445	1.0947	1.0968	2.4133	2.4798	3.2815	2.4547	2.1798	2.1628	2.1622	2.1722
C2	1.5326		2.5430	2.1536	2.1510	1.4774	3.0705	2.0332	2.5348	1.0980	1.0997	2.7344	3.4831
C3	1.5445	2.5430		2.1557	2.1863	2.8856	1.4494	3.7253	1.9544	3.5016	2.7837	1.1064	1.0949
H4	1.0947	2.1536	2.1557		1.7819	2.6392	2.6526	3.5865	2.6233	2.5005	3.0617	3.0585	2.5304
H5	1.0968	2.1510	2.1863	1.7819		3.3674	3.4183	4.1328	3.5116	2.4877	2.4858	2.5326	2.4679
O6	2.4133	1.4774	2.8856	2.6392	3.3674		2.6520	0.9928	1.7507	2.1275	2.1314	3.2139	3.9071
O7	2.4798	3.0705	1.4494	2.6526	3.4183	2.6520		3.4568	1.0053	4.0483	3.4772	2.1367	2.0573
H8	3.2815	2.0332	3.7253	3.5865	4.1328	0.9928	3.4568		2.5025	2.4639	2.3502	3.8472	4.7895
H9	2.4547	2.5348	1.9544	2.6233	3.5116	1.7507	1.0053	2.5025		3.4771	3.0170	2.4900	2.8346
H10	2.1798	1.0980	3.5016	2.5005	2.4877	2.1275	4.0483	2.4639	3.4771		1.7865	3.7498	4.3255
H11	2.1628	1.0997	2.7837	3.0617	2.4858	2.1314	3.4772	2.3502	3.0170	1.7865		2.5158	3.7431
H12	2.1622	2.7344	1.1064	3.0585	2.5326	3.2139	2.1367	3.8472	2.4900	3.7498	2.5158		1.7729
H13	2.1722	3.4831	1.0949	2.5304	2.4679	3.9071	2.0573	4.7895	2.8346	4.3255	3.7431	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	106.578	C1	C2	H10	110.831
C1	C2	H11	109.390	C1	C3	O7	111.808
C1	C3	H12	108.164	C1	C3	H13	109.597
C2	C1	C3	111.468	C2	C1	H4	108.964
C2	C1	H5	108.642	C2	O6	H8	109.212
C3	C1	H4	108.328	C3	C1	H5	110.589
C3	O7	H9	104.066	H4	C1	H5	108.800
O6	C2	H10	110.533	O6	C2	H11	110.744
O7	C3	H12	112.757	O7	C3	H13	107.098
H10	C2	H11	108.755	H12	C3	H13	107.293

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

using model chemistry: B3LYP/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	-0.439
2	C	-0.145
3	C	-0.109
4	H	0.220
5	H	0.187
6	O	-0.546
7	O	-0.586
8	H	0.354
9	H	0.350
10	H	0.191
11	H	0.183
12	H	0.147
13	H	0.192

	x	y	z	Total
	3.598	1.516	1.342	4.129
CHELPG
AIM
ESP

	x	y	z
x	6.096	-0.313	0.201
y	-0.313	5.817	0.048
z	0.201	0.048	4.745

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/3-21G

States and conformations

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