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	hartrees
Energy at 0K	-269.476152
Energy at 298.15K	-269.486177
Nuclear repulsion energy	195.151679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3873	3712	27.56
2	A	3766	3610	138.51
3	A	3111	2982	30.92
4	A	3085	2956	56.04
5	A	3057	2930	32.22
6	A	3036	2909	46.83
7	A	2996	2871	63.05
8	A	2952	2829	82.22
9	A	1533	1469	2.87
10	A	1520	1457	1.37
11	A	1478	1416	80.03
12	A	1467	1406	26.90
13	A	1454	1394	5.35
14	A	1403	1345	1.75
15	A	1379	1322	0.10
16	A	1312	1257	28.51
17	A	1288	1234	3.86
18	A	1235	1183	10.95
19	A	1207	1157	61.54
20	A	1139	1091	29.28
21	A	1122	1075	87.34
22	A	1104	1058	51.65
23	A	977	936	1.47
24	A	917	878	2.69
25	A	915	877	12.07
26	A	830	796	6.54
27	A	564	540	158.37
28	A	504	483	3.27
29	A	390	374	4.18
30	A	335	321	16.21
31	A	281	269	74.14
32	A	212	203	2.37
33	A	110	106	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.034	1.041	-0.343
C2	1.274	0.474	0.184
C3	-1.269	0.396	0.287
H4	-0.079	0.906	-1.430
H5	-0.039	2.121	-0.146
O6	1.310	-0.924	-0.104
O7	-1.470	-0.936	-0.126
H8	2.067	-1.313	0.347
H9	-0.602	-1.362	-0.069
H10	2.128	0.986	-0.285
H11	1.337	0.646	1.270
H12	-1.191	0.474	1.388
H13	-2.165	0.956	-0.004

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5200	1.5294	1.0964	1.0976	2.3927	2.4533	3.2294	2.4847	2.1639	2.1538	2.1586	2.1598
C2	1.5200		2.5463	2.1497	2.1319	1.4275	3.1005	1.9612	2.6368	1.1006	1.1019	2.7441	3.4780
C3	1.5294	2.5463		2.1513	2.1628	2.9233	1.4092	3.7483	1.9141	3.4953	2.7963	1.1065	1.0961
H4	1.0964	2.1497	2.1513		1.7682	2.6525	2.6516	3.5612	2.6967	2.4879	3.0602	3.0612	2.5282
H5	1.0976	2.1319	2.1628	1.7682		3.3305	3.3757	4.0577	3.5293	2.4503	2.4647	2.5290	2.4292
O6	2.3927	1.4275	2.9233	2.6525	3.3305		2.7799	0.9628	1.9613	2.0855	2.0865	3.2310	3.9521
O7	2.4533	3.1005	1.4092	2.6516	3.3757	2.7799		3.5880	0.9690	4.0825	3.5116	2.0882	2.0192
H8	3.2294	1.9612	3.7483	3.5612	4.0577	0.9628	3.5880		2.7010	2.3841	2.2850	3.8594	4.8144
H9	2.4847	2.6368	1.9141	2.6967	3.5293	1.9613	0.9690	2.7010		3.6072	3.0958	2.4177	2.7968
H10	2.1639	1.1006	3.4953	2.4879	2.4503	2.0855	4.0825	2.3841	3.6072		1.7774	3.7526	4.3030
H11	2.1538	1.1019	2.7963	3.0602	2.4647	2.0865	3.5116	2.2850	3.0958	1.7774		2.5370	3.7397
H12	2.1586	2.7441	1.1065	3.0612	2.5290	3.2310	2.0882	3.8594	2.4177	3.7526	2.5370		1.7660
H13	2.1598	3.4780	1.0961	2.5282	2.4292	3.9521	2.0192	4.8144	2.7968	4.3030	3.7397	1.7660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	108.497	C1	C2	H10	110.302
C1	C2	H11	109.430	C1	C3	O7	113.138
C1	C3	H12	108.897	C1	C3	H13	109.590
C2	C1	C3	113.233	C2	C1	H4	109.429
C2	C1	H5	107.978	C2	O6	H8	108.700
C3	C1	H4	108.908	C3	C1	H5	109.734
C3	O7	H9	105.699	H4	C1	H5	107.396
O6	C2	H10	110.501	O6	C2	H11	110.499
O7	C3	H12	111.647	O7	C3	H13	106.738
H10	C2	H11	107.609	H12	C3	H13	106.596

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

using model chemistry: B3PW91/6-31G**

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	-0.286
2	C	-0.002
3	C	0.028
4	H	0.150
5	H	0.124
6	O	-0.558
7	O	-0.564
8	H	0.330
9	H	0.335
10	H	0.117
11	H	0.112
12	H	0.089
13	H	0.124

	x	y	z	Total
	3.062	1.284	1.249	3.547
CHELPG
AIM
ESP

	x	y	z
x	6.531	-0.192	0.130
y	-0.192	6.146	0.033
z	0.130	0.033	5.332

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31G**

States and conformations

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