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	hartrees
Energy at 0K	-194.039965
Energy at 298.15K
HF Energy	-193.205133
Nuclear repulsion energy	133.346517

Atom	x (Å)	y (Å)	z (Å)
C1	-1.520	-0.518	0.129
C2	-0.632	0.643	-0.292
C3	0.757	0.548	0.295
O4	1.366	-0.635	-0.215
H5	-2.513	-0.430	-0.304
H6	-1.628	-0.546	1.213
H7	-1.089	-1.463	-0.190
H8	-0.544	0.675	-1.378
H9	-1.071	1.590	0.024
H10	0.696	0.506	1.386
H11	1.344	1.428	0.019
H12	2.243	-0.713	0.165

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5207	2.5199	2.9086	1.0877	1.0894	1.0864	2.1560	2.1576	2.7457	3.4636	3.7684
C2	1.5207		1.5113	2.3730	2.1657	2.1609	2.1571	1.0901	1.0907	2.1447	2.1485	3.2118
C3	2.5199	1.5113		1.4253	3.4662	2.7802	2.7733	2.1235	2.1213	1.0940	1.0923	1.9536
O4	2.9086	2.3730	1.4253		3.8859	3.3181	2.5912	2.5922	3.3085	2.0775	2.0764	0.9595
H5	1.0877	2.1657	3.4662	3.8859		1.7606	1.7630	2.5007	2.5038	3.7463	4.2933	4.7884
H6	1.0894	2.1609	2.7802	3.3181	1.7606		1.7604	3.0627	2.5071	2.5568	3.7618	4.0140
H7	1.0864	2.1571	2.7733	2.5912	1.7630	1.7604		2.5064	3.0604	3.0902	3.7841	3.4345
H8	2.1560	1.0901	2.1235	2.5922	2.5007	3.0627	2.5064		1.7549	3.0346	2.4659	3.4758
H9	2.1576	1.0907	2.1213	3.3085	2.5038	2.5071	3.0604	1.7549		2.4802	2.4197	4.0382
H10	2.7457	2.1447	1.0940	2.0775	3.7463	2.5568	3.0902	3.0346	2.4802		1.7717	2.3177
H11	3.4636	2.1485	1.0923	2.0764	4.2933	3.7618	3.7841	2.4659	2.4197	1.7717		2.3270
H12	3.7684	3.2118	1.9536	0.9595	4.7884	4.0140	3.4345	3.4758	4.0382	2.3177	2.3270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.427	C1	C2	H8	110.248
C1	C2	H9	110.344	C2	C1	H5	111.174
C2	C1	H6	110.680	C2	C1	H7	110.558
C2	C3	O4	107.784	C2	C3	H10	109.776
C2	C3	H11	110.181	C3	C2	H8	108.344
C3	C2	H9	108.137	C3	O4	H12	108.426
O4	C3	H10	110.410	O4	C3	H11	110.430
H5	C1	H6	107.933	H5	C1	H7	108.376
H6	C1	H7	108.008	H8	C2	H9	107.166
H10	C3	H11	108.263

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

using model chemistry: MP2/aug-cc-pVQZ

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: MP2/aug-cc-pVQZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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