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	hartrees
Energy at 0K	-268.176055
Energy at 298.15K	-268.186195
Nuclear repulsion energy	197.357608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3624	27.95
2	A	3461	3396	251.83
3	A	3044	2987	19.17
4	A	3004	2948	50.39
5	A	2989	2934	22.82
6	A	2960	2904	44.14
7	A	2917	2863	54.62
8	A	2837	2784	95.21
9	A	1490	1462	52.78
10	A	1476	1449	47.02
11	A	1466	1438	27.26
12	A	1418	1391	11.57
13	A	1404	1378	2.91
14	A	1362	1337	7.90
15	A	1332	1307	1.94
16	A	1273	1249	29.20
17	A	1253	1230	2.20
18	A	1203	1181	7.13
19	A	1180	1158	79.73
20	A	1130	1109	85.73
21	A	1107	1086	6.42
22	A	1100	1079	52.98
23	A	972	954	0.43
24	A	904	887	10.89
25	A	890	873	1.63
26	A	842	826	7.32
27	A	654	641	147.33
28	A	499	490	2.67
29	A	393	386	2.56
30	A	347	341	10.72
31	A	295	289	75.98
32	A	274	269	3.16
33	A	112	110	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.054	1.048	-0.343
C2	1.233	0.485	0.198
C3	-1.264	0.374	0.272
H4	-0.083	0.907	-1.440
H5	-0.070	2.137	-0.145
O6	1.275	-0.898	-0.125
O7	-1.380	-0.962	-0.113
H8	1.987	-1.323	0.390
H9	-0.456	-1.314	-0.074
H10	2.110	1.013	-0.232
H11	1.256	0.632	1.301
H12	-1.200	0.493	1.384
H13	-2.189	0.894	-0.042

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5051	1.5155	1.1065	1.1063	2.3666	2.4196	3.2131	2.4115	2.1671	2.1424	2.1460	2.1622
C2	1.5051		2.5004	2.1431	2.1321	1.4207	3.0031	1.9680	2.4820	1.1107	1.1127	2.7070	3.4549
C3	1.5155	2.5004		2.1465	2.1690	2.8673	1.3955	3.6690	1.9037	3.4710	2.7343	1.1206	1.1066
H4	1.1065	2.1431	2.1465		1.7856	2.6138	2.6337	3.5510	2.6342	2.5066	3.0626	3.0650	2.5278
H5	1.1063	2.1321	2.1690	1.7856		3.3198	3.3644	4.0607	3.4731	2.4548	2.4728	2.5133	2.4586
O6	2.3666	1.4207	2.8673	2.6138	3.3198		2.6558	0.9764	1.7802	2.0888	2.0914	3.2155	3.9010
O7	2.4196	3.0031	1.3955	2.6337	3.3644	2.6558		3.4235	0.9904	4.0125	3.3898	2.0958	2.0259
H8	3.2131	1.9680	3.6690	3.5510	4.0607	0.9764	3.4235		2.4859	2.4208	2.2767	3.8003	4.7477
H9	2.4115	2.4820	1.9037	2.6342	3.4731	1.7802	0.9904	2.4859		3.4677	2.9337	2.4388	2.8077
H10	2.1671	1.1107	3.4710	2.5066	2.4548	2.0888	4.0125	2.4208	3.4677		1.7951	3.7204	4.3055
H11	2.1424	1.1127	2.7343	3.0626	2.4728	2.0914	3.3898	2.2767	2.9337	1.7951		2.4619	3.7071
H12	2.1460	2.7070	1.1206	3.0650	2.5133	3.2155	2.0958	3.8003	2.4388	3.7204	2.4619		1.7811
H13	2.1622	3.4549	1.1066	2.5278	2.4586	3.9010	2.0259	4.7477	2.8077	4.3055	3.7071	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.939	C1	C2	H10	110.988
C1	C2	H11	108.921	C1	C3	O7	112.376
C1	C3	H12	108.055	C1	C3	H13	110.118
C2	C1	C3	111.742	C2	C1	H4	109.346
C2	C1	H5	108.497	C2	O6	H8	108.956
C3	C1	H4	108.897	C3	C1	H5	110.671
C3	O7	H9	104.580	H4	C1	H5	107.592
O6	C2	H10	110.614	O6	C2	H11	110.701
O7	C3	H12	112.345	O7	C3	H13	107.568
H10	C2	H11	107.678	H12	C3	H13	106.199

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

using model chemistry: LSDA/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	-0.365
2	C	-0.134
3	C	-0.106
4	H	0.190
5	H	0.166
6	O	-0.588
7	O	-0.596
8	H	0.420
9	H	0.409
10	H	0.163
11	H	0.155
12	H	0.121
13	H	0.164

	x	y	z	Total
	3.204	1.185	1.270	3.644
CHELPG
AIM
ESP

	x	y	z
x	6.743	-0.175	0.148
y	-0.175	6.257	0.033
z	0.148	0.033	5.497

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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