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	hartrees
Energy at 0K	-267.982739
Energy at 298.15K	-267.992998
Nuclear repulsion energy	194.881396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3558	3420	5.37
2	A	3306	3178	212.25
3	A	3131	3009	23.27
4	A	3088	2968	60.94
5	A	3072	2953	39.05
6	A	3057	2938	34.77
7	A	3014	2897	46.29
8	A	2938	2824	94.83
9	A	1587	1525	19.84
10	A	1569	1508	7.98
11	A	1550	1490	101.68
12	A	1512	1454	8.14
13	A	1451	1394	4.12
14	A	1419	1364	6.39
15	A	1405	1351	3.02
16	A	1328	1276	21.50
17	A	1301	1251	3.06
18	A	1232	1184	30.01
19	A	1218	1171	23.82
20	A	1138	1094	20.55
21	A	1071	1029	73.26
22	A	1063	1022	17.13
23	A	966	929	3.42
24	A	931	895	2.64
25	A	908	872	30.01
26	A	825	793	5.01
27	A	754	724	156.91
28	A	511	492	3.72
29	A	384	369	2.40
30	A	350	337	9.39
31	A	292	281	99.70
32	A	285	274	17.39
33	A	109	105	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	-0.045	1.079	-0.353
C2	1.259	0.502	0.196
C3	-1.269	0.400	0.288
H4	-0.082	0.909	-1.435
H5	-0.059	2.160	-0.164
O6	1.245	-0.937	-0.111
O7	-1.385	-0.982	-0.116
H8	1.981	-1.384	0.377
H9	-0.436	-1.312	-0.118
H10	2.128	0.988	-0.270
H11	1.301	0.670	1.284
H12	-1.194	0.521	1.386
H13	-2.184	0.912	-0.033

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5281	1.5398	1.0959	1.0977	2.4054	2.4699	3.2713	2.4343	2.1765	2.1583	2.1580	2.1691
C2	1.5281		2.5323	2.1504	2.1486	1.4717	3.0487	2.0273	2.5028	1.0991	1.1009	2.7271	3.4749
C3	1.5398	2.5323		2.1534	2.1838	2.8755	1.4442	3.7085	1.9469	3.4928	2.7701	1.1076	1.0960
H4	1.0959	2.1504	2.1534		1.7835	2.6305	2.6484	3.5769	2.6064	2.4994	3.0595	3.0573	2.5265
H5	1.0977	2.1486	2.1838	1.7835		3.3608	3.4111	4.1247	3.4932	2.4835	2.4837	2.5259	2.4681
O6	2.4054	1.4717	2.8755	2.6305	3.3608		2.6308	0.9898	1.7223	2.1237	2.1282	3.2124	3.8962
O7	2.4699	3.0487	1.4442	2.6484	3.4111	2.6308		3.4259	1.0054	4.0310	3.4504	2.1336	2.0567
H8	3.2713	2.0273	3.7085	3.5769	4.1247	0.9898	3.4259		2.4680	2.4627	2.3450	3.8379	4.7730
H9	2.4343	2.5028	1.9469	2.6064	3.4932	1.7223	1.0054	2.4680		3.4478	2.9849	2.4898	2.8299
H10	2.1765	1.0991	3.4928	2.4994	2.4835	2.1237	4.0310	2.4627	3.4478		1.7882	3.7416	4.3190
H11	2.1583	1.1009	2.7701	3.0595	2.4837	2.1282	3.4504	2.3450	2.9849	1.7882		2.5024	3.7335
H12	2.1580	2.7271	1.1076	3.0573	2.5259	3.2124	2.1336	3.8379	2.4898	3.7416	2.5024		1.7737
H13	2.1691	3.4749	1.0960	2.5265	2.4681	3.8962	2.0567	4.7730	2.8299	4.3190	3.7335	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	106.604	C1	C2	H10	110.821
C1	C2	H11	109.286	C1	C3	O7	111.687
C1	C3	H12	108.092	C1	C3	H13	109.611
C2	C1	C3	111.264	C2	C1	H4	108.965
C2	C1	H5	108.713	C2	O6	H8	109.336
C3	C1	H4	108.398	C3	C1	H5	110.662
C3	O7	H9	103.826	H4	C1	H5	108.791
O6	C2	H10	110.562	O6	C2	H11	110.815
O7	C3	H12	112.797	O7	C3	H13	107.333
H10	C2	H11	108.742	H12	C3	H13	107.200

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

using model chemistry: B3PW91/3-21G

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	-0.495
2	C	-0.186
3	C	-0.149
4	H	0.245
5	H	0.212
6	O	-0.562
7	O	-0.599
8	H	0.369
9	H	0.365
10	H	0.214
11	H	0.205
12	H	0.167
13	H	0.215

	x	y	z	Total
	3.658	1.568	1.370	4.209
CHELPG
AIM
ESP

	x	y	z
x	6.065	-0.292	0.191
y	-0.292	5.773	0.051
z	0.191	0.051	4.767

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/3-21G

States and conformations

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