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	hartrees
Energy at 0K	-193.854335
Energy at 298.15K
HF Energy	-193.143870
Nuclear repulsion energy	131.825714

Atom	x (Å)	y (Å)	z (Å)
C1	-1.540	-0.522	0.130
C2	-0.638	0.648	-0.294
C3	0.769	0.553	0.295
O4	1.382	-0.644	-0.215
H5	-2.552	-0.415	-0.298
H6	-1.639	-0.562	1.230
H7	-1.121	-1.482	-0.211
H8	-0.555	0.686	-1.395
H9	-1.079	1.607	0.035
H10	0.714	0.514	1.401
H11	1.363	1.442	0.008
H12	2.266	-0.719	0.163

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5374	2.5526	2.9457	1.1031	1.1049	1.1015	2.1804	2.1808	2.7879	3.5067	3.8112
C2	1.5374		1.5278	2.3994	2.1894	2.1879	2.1857	1.1047	1.1056	2.1719	2.1728	3.2415
C3	2.5526	1.5278		1.4387	3.5091	2.8132	2.8225	2.1509	2.1437	1.1082	1.1066	1.9687
O4	2.9457	2.3994	1.4387		3.9417	3.3504	2.6396	2.6294	3.3453	2.0983	2.0974	0.9637
H5	1.1031	2.1894	3.5091	3.9417		1.7850	1.7871	2.5302	2.5234	3.7964	4.3429	4.8488
H6	1.1049	2.1879	2.8132	3.3504	1.7850		1.7859	3.1014	2.5390	2.5931	3.8100	4.0509
H7	1.1015	2.1857	2.8225	2.6396	1.7871	1.7859		2.5340	3.0991	3.1541	3.8418	3.4911
H8	2.1804	1.1047	2.1509	2.6294	2.5302	3.1014	2.5340		1.7792	3.0752	2.4930	3.5153
H9	2.1808	1.1056	2.1437	3.3453	2.5234	2.5390	3.0991	1.7792		2.5056	2.4476	4.0764
H10	2.7879	2.1719	1.1082	2.0983	3.7964	2.5931	3.1541	3.0752	2.5056		1.7951	2.3373
H11	3.5067	2.1728	1.1066	2.0974	4.3429	3.8100	3.8418	2.4930	2.4476	1.7951		2.3468
H12	3.8112	3.2415	1.9687	0.9637	4.8488	4.0509	3.4911	3.5153	4.0764	2.3373	2.3468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.763	C1	C2	H8	110.147
C1	C2	H9	110.127	C2	C1	H5	110.954
C2	C1	H6	110.732	C2	C1	H7	110.757
C2	C3	O4	107.922	C2	C3	H10	109.943
C2	C3	H11	110.106	C3	C2	H8	108.506
C3	C2	H9	107.904	C3	O4	H12	108.440
O4	C3	H10	110.278	O4	C3	H11	110.297
H5	C1	H6	107.885	H5	C1	H7	108.317
H6	C1	H7	108.083	H8	C2	H9	107.209
H10	C3	H11	108.296

All results from a given calculation for C₃H₇OH (1-Propanol)

using model chemistry: QCISD/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

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 C3H7OH (1-Propanol)

using model chemistry: QCISD/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇OH (1-Propanol)