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	hartrees
Energy at 0K	-52.397566
Energy at 298.15K	-52.407832
Nuclear repulsion energy	112.909704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4056	3701	30.99
2	A	3999	3649	94.00
3	A	3259	2974	69.82
4	A	3236	2953	92.14
5	A	3213	2932	51.83
6	A	3170	2893	71.04
7	A	3151	2875	35.00
8	A	3148	2872	73.32
9	A	1664	1519	2.28
10	A	1653	1508	1.49
11	A	1612	1471	7.20
12	A	1565	1428	6.68
13	A	1554	1418	79.82
14	A	1520	1387	1.38
15	A	1486	1356	20.50
16	A	1407	1284	20.85
17	A	1363	1244	2.86
18	A	1311	1196	2.71
19	A	1273	1161	134.10
20	A	1230	1123	20.31
21	A	1185	1081	8.13
22	A	1158	1057	148.36
23	A	1019	930	5.58
24	A	995	908	6.59
25	A	972	887	21.28
26	A	872	796	13.16
27	A	582	531	258.00
28	A	537	490	9.54
29	A	406	370	9.72
30	A	340	311	62.42
31	A	302	276	108.75
32	A	201	183	6.88
33	A	118	107	1.82

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	1.053	-0.346
C2	1.316	0.478	0.147
C3	-1.244	0.423	0.331
H4	-0.097	0.913	-1.419
H5	-0.007	2.125	-0.154
O6	1.274	-0.964	-0.034
O7	-1.519	-0.901	-0.158
H8	2.086	-1.408	0.185
H9	-0.724	-1.430	-0.177
H10	2.146	0.894	-0.417
H11	1.464	0.700	1.202
H12	-1.111	0.402	1.412
H13	-2.130	1.005	0.113

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5309	1.5389	1.0855	1.0888	2.4140	2.4743	3.2790	2.5881	2.1675	2.1692	2.1721	2.1653
C2	1.5309		2.5672	2.1535	2.1340	1.4538	3.1674	2.0371	2.8114	1.0867	1.0881	2.7377	3.4859
C3	1.5389	2.5672		2.1492	2.1595	2.8981	1.4385	3.8037	1.9905	3.5037	2.8582	1.0900	1.0820
H4	1.0855	2.1535	2.1492		1.7546	2.7056	2.6279	3.5671	2.7247	2.4566	3.0579	3.0507	2.5474
H5	1.0888	2.1340	2.1595	1.7546		3.3464	3.3835	4.1203	3.6266	2.4941	2.4559	2.5768	2.4151
O6	2.4140	1.4538	2.8981	2.7056	3.3464		2.7965	0.9514	2.0564	2.0879	2.0818	3.1059	3.9352
O7	2.4743	3.1674	1.4385	2.6279	3.3835	2.7965		3.6573	0.9549	4.0896	3.6487	2.0816	2.0204
H8	3.2790	2.0371	3.8037	3.5671	4.1203	0.9514	3.6573		2.8340	2.3794	2.4218	3.8740	4.8586
H9	2.5881	2.8114	1.9905	2.7247	3.6266	2.0564	0.9549	2.8340		3.7005	3.3504	2.4563	2.8267
H10	2.1675	1.0867	3.5037	2.4566	2.4941	2.0879	4.0896	2.3794	3.7005		1.7675	3.7677	4.3101
H11	2.1692	1.0881	2.8582	3.0579	2.4559	2.0818	3.6487	2.4218	3.3504	1.7675		2.6003	3.7674
H12	2.1721	2.7377	1.0900	3.0507	2.5768	3.1059	2.0816	3.8740	2.4563	3.7677	2.6003		1.7580
H13	2.1653	3.4859	1.0820	2.5474	2.4151	3.9352	2.0204	4.8586	2.8267	4.3101	3.7674	1.7580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.927	C1	C2	H10	110.650
C1	C2	H11	110.704	C1	C3	O7	112.363
C1	C3	H12	110.260	C1	C3	H13	110.196
C2	C1	C3	113.498	C2	C1	H4	109.617
C2	C1	H5	107.900	C2	O6	H8	114.134
C3	C1	H4	108.727	C3	C1	H5	109.333
C3	O7	H9	110.922	H4	C1	H5	107.602
O6	C2	H10	109.694	O6	C2	H11	109.120
O7	C3	H12	110.068	O7	C3	H13	105.700
H10	C2	H11	108.726	H12	C3	H13	108.080

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

using model chemistry: HF/CEP-121G

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	-0.273
2	C	-0.032
3	C	-0.013
4	H	0.158
5	H	0.131
6	O	-0.670
7	O	-0.613
8	H	0.390
9	H	0.409
10	H	0.133
11	H	0.129
12	H	0.105
13	H	0.144

	x	y	z	Total
	4.056	2.065	1.203	4.708
CHELPG
AIM
ESP

	x	y	z
x	6.107	-0.237	0.069
y	-0.237	6.053	0.103
z	0.069	0.103	5.172

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-121G

States and conformations

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