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/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at CCSD=FULL/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.429	1.274	0.000
C2	0.000	0.749	0.000
C3	-0.055	-0.775	0.000
N4	-1.388	-1.362	0.000
H5	1.456	2.363	0.000
H6	1.972	0.928	0.880
H7	1.972	0.928	-0.880
H8	-0.536	1.124	0.876
H9	-0.536	1.124	-0.876
H10	0.480	-1.155	-0.874
H11	0.480	-1.155	0.874
H12	-1.909	-1.054	-0.810
H13	-1.909	-1.054	0.810

Atom - Atom Distances (Å)

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5228	2.5299	3.8585	1.0891	1.0907	1.0907	2.1567	2.1567	2.7506	2.7506	4.1500	4.1500
C2	1.5228		1.5247	2.5265	2.1739	2.1674	2.1674	1.0934	1.0934	2.1490	2.1490	2.7481	2.7481
C3	2.5299	1.5247		1.4573	3.4825	2.7899	2.7899	2.1461	2.1461	1.0923	1.0923	2.0431	2.0431
N4	3.8585	2.5265	1.4573		4.6868	4.1610	4.1610	2.7706	2.7706	2.0726	2.0726	1.0113	1.0113
H5	1.0891	2.1739	3.4825	4.6868		1.7607	1.7607	2.5038	2.5038	3.7540	3.7540	4.8639	4.8639
H6	1.0907	2.1674	2.7899	4.1610	1.7607		1.7605	2.5158	3.0682	3.1054	2.5628	4.6748	4.3590
H7	1.0907	2.1674	2.7899	4.1610	1.7607	1.7605		3.0682	2.5158	2.5628	3.1054	4.3590	4.6748
H8	2.1567	1.0934	2.1461	2.7706	2.5038	2.5158	3.0682		1.7522	3.0477	2.4954	3.0782	2.5760
H9	2.1567	1.0934	2.1461	2.7706	2.5038	3.0682	2.5158	1.7522		2.4954	3.0477	2.5760	3.0782
H10	2.7506	2.1490	1.0923	2.0726	3.7540	3.1054	2.5628	3.0477	2.4954		1.7470	2.3919	2.9245
H11	2.7506	2.1490	1.0923	2.0726	3.7540	2.5628	3.1054	2.4954	3.0477	1.7470		2.9245	2.3919
H12	4.1500	2.7481	2.0431	1.0113	4.8639	4.6748	4.3590	3.0782	2.5760	2.3919	2.9245		1.6206
H13	4.1500	2.7481	2.0431	1.0113	4.8639	4.3590	4.6748	2.5760	3.0782	2.9245	2.3919	1.6206

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.230		C1	C2	H8	109.962
C1	C2	H9	109.962		C2	C1	H5	111.596
C2	C1	H6	110.976		C2	C1	H7	110.976
C2	C3	N4	115.809		C2	C3	H10	109.294
C2	C3	H11	109.294		C3	C2	H8	109.005
C3	C2	H9	109.005		C3	N4	H12	110.406
C3	N4	H13	110.406		N4	C3	H10	107.907
N4	C3	H11	107.907		H5	C1	H6	107.750
H5	C1	H7	107.750		H6	C1	H7	107.619
H8	C2	H9	106.504		H10	C3	H11	106.199
H12	N4	H13	106.504