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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	C1	¹A

	hartrees
Energy at 0K	-268.818998
Energy at 298.15K
HF Energy	-267.981809
Nuclear repulsion energy	195.135712

Atom	x (Å)	y (Å)	z (Å)
C1	-0.018	1.051	-0.339
C2	1.287	0.461	0.163
C3	-1.243	0.406	0.306
H4	-0.085	0.914	-1.419
H5	-0.010	2.124	-0.137
O6	1.251	-0.945	-0.074
O7	-1.468	-0.912	-0.147
H8	2.049	-1.341	0.279
H9	-0.626	-1.371	-0.070
H10	2.132	0.929	-0.351
H11	1.389	0.670	1.234
H12	-1.132	0.445	1.398
H13	-2.134	0.980	0.053

	C1	C2	C3	H4	H5	O6	O7	H8	H9	H10	H11	H12	H13
C1		1.5182	1.5273	1.0904	1.0925	2.3800	2.4480	3.2217	2.5113	2.1537	2.1455	2.1509	2.1530
C2	1.5182		2.5346	2.1428	2.1311	1.4261	3.0939	1.9600	2.6591	1.0944	1.0959	2.7158	3.4619
C3	1.5273	2.5346		2.1395	2.1610	2.8617	1.4117	3.7273	1.9179	3.4779	2.8038	1.0986	1.0897
H4	1.0904	2.1428	2.1395		1.7644	2.6549	2.6209	3.5388	2.7081	2.4603	3.0451	3.0422	2.5245
H5	1.0925	2.1311	2.1610	1.7644		3.3190	3.3684	4.0529	3.5497	2.4627	2.4404	2.5367	2.4197
O6	2.3800	1.4261	2.8617	2.6549	3.3190		2.7204	0.9587	1.9252	2.0887	2.0834	3.1273	3.8962
O7	2.4480	3.0939	1.4117	2.6209	3.3684	2.7204		3.5691	0.9616	4.0485	3.5465	2.0842	2.0160
H8	3.2217	1.9600	3.7273	3.5388	4.0529	0.9587	3.5691		2.6987	2.3570	2.3227	3.8165	4.7896
H9	2.5113	2.6591	1.9179	2.7081	3.5497	1.9252	0.9616	2.6987		3.6020	3.1516	2.3899	2.7956
H10	2.1537	1.0944	3.4779	2.4603	2.4627	2.0887	4.0485	2.3570	3.6020		1.7697	3.7345	4.2853
H11	2.1455	1.0959	2.8038	3.0451	2.4404	2.0834	3.5465	2.3227	3.1516	1.7697		2.5366	3.7289
H12	2.1509	2.7158	1.0986	3.0422	2.5367	3.1273	2.0842	3.8165	2.3899	3.7345	2.5366		1.7604
H13	2.1530	3.4619	1.0897	2.5245	2.4197	3.8962	2.0160	4.7896	2.7956	4.2853	3.7289	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O6	107.828	C1	C2	H10	109.986
C1	C2	H11	109.249	C1	C3	O7	112.741
C1	C3	H12	108.892	C1	C3	H13	109.570
C2	C1	C3	112.660	C2	C1	H4	109.363
C2	C1	H5	108.331	C2	O6	H8	108.968
C3	C1	H4	108.476	C3	C1	H5	110.039
C3	O7	H9	106.275	H4	C1	H5	107.861
O6	C2	H10	111.248	O6	C2	H11	110.724
O7	C3	H12	111.640	O7	C3	H13	106.698
H10	C2	H11	107.795	H12	C3	H13	107.116

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

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

	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: MP3/6-31+G**

States and conformations

Conformer 1 (C1)

Conformer 2 (C1)

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