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

States and conformations

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.433	1.273	0.000
C2	0.000	0.751	0.000
C3	-0.055	-0.775	0.000
N4	-1.392	-1.364	0.000
H5	1.465	2.363	0.000
H6	1.975	0.924	0.882
H7	1.975	0.924	-0.882
H8	-0.536	1.127	0.878
H9	-0.536	1.127	-0.878
H10	0.480	-1.156	-0.876
H11	0.480	-1.156	0.876
H12	-1.912	-1.049	-0.812
H13	-1.912	-1.049	0.812

Atom - Atom Distances (Å)

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5253	2.5318	3.8654	1.0908	1.0925	1.0925	2.1613	2.1613	2.7525	2.7525	4.1523	4.1523
C2	1.5253		1.5272	2.5327	2.1783	2.1700	2.1700	1.0953	1.0953	2.1525	2.1525	2.7487	2.7487
C3	2.5318	1.5272		1.4614	3.4871	2.7901	2.7901	2.1493	2.1493	1.0943	1.0943	2.0450	2.0450
N4	3.8654	2.5327	1.4614		4.6969	4.1657	4.1657	2.7767	2.7767	2.0771	2.0771	1.0141	1.0141
H5	1.0908	2.1783	3.4871	4.6969		1.7640	1.7640	2.5109	2.5109	3.7580	3.7580	4.8689	4.8689
H6	1.0925	2.1700	2.7901	4.1657	1.7640		1.7635	2.5197	3.0734	3.1063	2.5614	4.6764	4.3596
H7	1.0925	2.1700	2.7901	4.1657	1.7640	1.7635		3.0734	2.5197	2.5614	3.1063	4.3596	4.6764
H8	2.1613	1.0953	2.1493	2.7767	2.5109	2.5197	3.0734		1.7563	3.0525	2.4984	3.0794	2.5751
H9	2.1613	1.0953	2.1493	2.7767	2.5109	3.0734	2.5197	1.7563		2.4984	3.0525	2.5751	3.0794
H10	2.7525	2.1525	1.0943	2.0771	3.7580	3.1063	2.5614	3.0525	2.4984		1.7512	2.3947	2.9288
H11	2.7525	2.1525	1.0943	2.0771	3.7580	2.5614	3.1063	2.4984	3.0525	1.7512		2.9288	2.3947
H12	4.1523	2.7487	2.0450	1.0141	4.8689	4.6764	4.3596	3.0794	2.5751	2.3947	2.9288		1.6235
H13	4.1523	2.7487	2.0450	1.0141	4.8689	4.3596	4.6764	2.5751	3.0794	2.9288	2.3947	1.6235

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	112.078		C1	C2	H8	110.040
C1	C2	H9	110.040		C2	C1	H5	111.666
C2	C1	H6	110.895		C2	C1	H7	110.895
C2	C3	N4	115.854		C2	C3	H10	109.276
C2	C3	H11	109.276		C3	C2	H8	108.966
C3	C2	H9	108.966		C3	N4	H12	110.082
C3	N4	H13	110.082		N4	C3	H10	107.861
N4	C3	H11	107.861		H5	C1	H6	107.795
H5	C1	H7	107.795		H6	C1	H7	107.626
H8	C2	H9	106.588		H10	C3	H11	106.288
H12	N4	H13	106.350