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	hartrees
Energy at 0K	-174.213494
Energy at 298.15K
HF Energy	-173.352194
Nuclear repulsion energy	131.895277

Atom	x (Å)	y (Å)	z (Å)
C1	-1.422	1.273	0.000
C2	0.000	0.743	0.000
C3	0.052	-0.775	0.000
N4	1.384	-1.363	0.000
H5	-1.439	2.359	0.000
H6	-1.964	0.930	0.878
H7	-1.964	0.930	-0.878
H8	0.534	1.115	0.874
H9	0.534	1.115	-0.874
H10	-0.481	-1.151	0.871
H11	-0.481	-1.151	-0.871
H12	1.895	-1.028	-0.805
H13	1.895	-1.028	0.805

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5174	2.5231	3.8498	1.0862	1.0879	1.0879	2.1481	2.1481	2.7429	2.7429	4.1163	4.1163
C2	1.5174		1.5186	2.5198	2.1639	2.1595	2.1595	1.0896	1.0896	2.1398	2.1398	2.7156	2.7156
C3	2.5231	1.5186		1.4562	3.4705	2.7822	2.7822	2.1369	2.1369	1.0883	1.0883	2.0271	2.0271
N4	3.8498	2.5198	1.4562		4.6713	4.1517	4.1517	2.7610	2.7610	2.0691	2.0691	1.0102	1.0102
H5	1.0862	2.1639	3.4705	4.6713		1.7581	1.7581	2.4911	2.4911	3.7420	3.7420	4.8202	4.8202
H6	1.0879	2.1595	2.7822	4.1517	1.7581		1.7564	2.5051	3.0570	2.5557	3.0970	4.6430	4.3280
H7	1.0879	2.1595	2.7822	4.1517	1.7581	1.7564		3.0570	2.5051	3.0970	2.5557	4.3280	4.6430
H8	2.1481	1.0896	2.1369	2.7610	2.4911	2.5051	3.0570		1.7478	2.4831	3.0349	3.0429	2.5391
H9	2.1481	1.0896	2.1369	2.7610	2.4911	3.0570	2.5051	1.7478		3.0349	2.4831	2.5391	3.0429
H10	2.7429	2.1398	1.0883	2.0691	3.7420	2.5557	3.0970	2.4831	3.0349		1.7421	2.9100	2.3801
H11	2.7429	2.1398	1.0883	2.0691	3.7420	3.0970	2.5557	3.0349	2.4831	1.7421		2.3801	2.9100
H12	4.1163	2.7156	2.0271	1.0102	4.8202	4.6430	4.3280	3.0429	2.5391	2.9100	2.3801		1.6090
H13	4.1163	2.7156	2.0271	1.0102	4.8202	4.3280	4.6430	2.5391	3.0429	2.3801	2.9100	1.6090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.414	C1	C2	H8	109.885
C1	C2	H9	109.885	C2	C1	H5	111.356
C2	C1	H6	110.900	C2	C1	H7	110.900
C2	C3	N4	115.766	C2	C3	H10	109.223
C2	C3	H11	109.223	C3	C2	H8	108.917
C3	C2	H9	108.917	C3	N4	H12	109.211
C3	N4	H13	109.211	N4	C3	H10	107.941
N4	C3	H11	107.941	H5	C1	H6	107.934
H5	C1	H7	107.934	H6	C1	H7	107.665
H8	C2	H9	106.646	H10	C3	H11	106.336
H12	N4	H13	105.568

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)

using model chemistry: CCSD=FULL/cc-pVTZ

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 NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)