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	hartrees
Energy at 0K	-268.809020
Energy at 298.15K	-268.819154
Nuclear repulsion energy	195.098668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3858	3667	36.79
2	A	3792	3604	164.92
3	A	3162	3005	25.42
4	A	3139	2983	50.43
5	A	3103	2949	63.89
6	A	3090	2937	8.78
7	A	3044	2893	58.07
8	A	3009	2860	76.69
9	A	1528	1452	2.42
10	A	1515	1440	3.59
11	A	1492	1418	84.49
12	A	1471	1398	7.82
13	A	1453	1381	3.40
14	A	1410	1340	2.34
15	A	1380	1312	0.22
16	A	1317	1252	29.50
17	A	1294	1230	3.30
18	A	1239	1178	11.51
19	A	1210	1150	48.99
20	A	1150	1093	37.65
21	A	1134	1078	10.47
22	A	1122	1066	100.02
23	A	986	937	1.19
24	A	928	882	8.78
25	A	923	877	3.72
26	A	844	802	9.07
27	A	588	559	133.64
28	A	511	485	2.08
29	A	393	373	3.97
30	A	341	324	19.35
31	A	292	278	70.69
32	A	229	218	2.72
33	A	108	103	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	-0.026	1.043	-0.348
C2	1.283	0.468	0.173
C3	-1.253	0.402	0.304
H4	-0.086	0.892	-1.439
H5	-0.024	2.131	-0.157
O6	1.282	-0.939	-0.091
O7	-1.478	-0.923	-0.137
H8	2.059	-1.316	0.343
H9	-0.606	-1.345	-0.085
H10	2.144	0.957	-0.321
H11	1.361	0.661	1.261
H12	-1.141	0.457	1.409
H13	-2.156	0.979	0.046

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5214	1.5301	1.1033	1.1044	2.3891	2.4535	3.2234	2.4720	2.1717	2.1581	2.1610	2.1668
C2	1.5214		2.5402	2.1565	2.1402	1.4319	3.1071	1.9531	2.6310	1.1063	1.1079	2.7203	3.4788
C3	1.5301	2.5402		2.1539	2.1712	2.8951	1.4146	3.7311	1.9032	3.4982	2.7959	1.1121	1.1020
H4	1.1033	2.1565	2.1539		1.7840	2.6539	2.6321	3.5570	2.6666	2.4951	3.0718	3.0676	2.5488
H5	1.1044	2.1402	2.1712	1.7840		3.3371	3.3830	4.0582	3.5255	2.4702	2.4672	2.5495	2.4322
O6	2.3891	1.4319	2.8951	2.6539	3.3371		2.7604	0.9662	1.9311	2.0958	2.0965	3.1730	3.9392
O7	2.4535	3.1071	1.4146	2.6321	3.3830	2.7604		3.5907	0.9702	4.0849	3.5390	2.0999	2.0276
H8	3.2234	1.9531	3.7311	3.5570	4.0582	0.9662	3.5907		2.6989	2.3699	2.2887	3.8098	4.8081
H9	2.4720	2.6310	1.9032	2.6666	3.5255	1.9311	0.9702	2.6989		3.5941	3.1153	2.4010	2.7966
H10	2.1717	1.1063	3.4982	2.4951	2.4702	2.0958	4.0849	2.3699	3.5941		1.7895	3.7453	4.3152
H11	2.1581	1.1079	2.7959	3.0718	2.4672	2.0965	3.5390	2.2887	3.1153	1.7895		2.5141	3.7344
H12	2.1610	2.7203	1.1121	3.0676	2.5495	3.1730	2.0999	3.8098	2.4010	3.7453	2.5141		1.7779
H13	2.1668	3.4788	1.1020	2.5488	2.4322	3.9392	2.0276	4.8081	2.7966	4.3152	3.7344	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.948	C1	C2	H10	110.471
C1	C2	H11	109.313	C1	C3	O7	112.795
C1	C3	H12	108.713	C1	C3	H13	109.747
C2	C1	C3	112.699	C2	C1	H4	109.461
C2	C1	H5	108.134	C2	O6	H8	107.465
C3	C1	H4	108.667	C3	C1	H5	109.946
C3	O7	H9	104.342	H4	C1	H5	107.818
O6	C2	H10	110.660	O6	C2	H11	110.614
O7	C3	H12	111.865	O7	C3	H13	106.699
H10	C2	H11	107.837	H12	C3	H13	106.829

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

using model chemistry: MP2=FULL/cc-pVDZ

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

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

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