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	hartrees
Energy at 0K	-174.140218
Energy at 298.15K
HF Energy	-173.349462
Nuclear repulsion energy	131.296207

Atom	x (Å)	y (Å)	z (Å)
C1	1.433	1.278	0.000
C2	0.000	0.750	0.000
C3	-0.054	-0.778	0.000
N4	-1.392	-1.366	0.000
H5	1.459	2.369	0.000
H6	1.977	0.931	0.882
H7	1.977	0.931	-0.882
H8	-0.536	1.126	0.878
H9	-0.536	1.126	-0.878
H10	0.480	-1.159	-0.875
H11	0.480	-1.159	0.875
H12	-1.913	-1.053	-0.811
H13	-1.913	-1.053	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5272	2.5373	3.8699	1.0909	1.0925	1.0925	2.1617	2.1617	2.7590	2.7590	4.1575	4.1575
C2	1.5272		1.5290	2.5337	2.1785	2.1723	2.1723	1.0952	1.0952	2.1543	2.1543	2.7510	2.7510
C3	2.5373	1.5290		1.4618	3.4911	2.7973	2.7973	2.1511	2.1511	1.0940	1.0940	2.0460	2.0460
N4	3.8699	2.5337	1.4618		4.6988	4.1725	4.1725	2.7778	2.7778	2.0771	2.0771	1.0131	1.0131
H5	1.0909	2.1785	3.4911	4.6988		1.7641	1.7641	2.5088	2.5088	3.7637	3.7637	4.8713	4.8713
H6	1.0925	2.1723	2.7973	4.1725	1.7641		1.7638	2.5209	3.0743	3.1142	2.5709	4.6831	4.3670
H7	1.0925	2.1723	2.7973	4.1725	1.7641	1.7638		3.0743	2.5209	2.5709	3.1142	4.3670	4.6831
H8	2.1617	1.0952	2.1511	2.7778	2.5088	2.5209	3.0743		1.7557	3.0539	2.5005	3.0814	2.5782
H9	2.1617	1.0952	2.1511	2.7778	2.5088	3.0743	2.5209	1.7557		2.5005	3.0539	2.5782	3.0814
H10	2.7590	2.1543	1.0940	2.0771	3.7637	3.1142	2.5709	3.0539	2.5005		1.7509	2.3954	2.9288
H11	2.7590	2.1543	1.0940	2.0771	3.7637	2.5709	3.1142	2.5005	3.0539	1.7509		2.9288	2.3954
H12	4.1575	2.7510	2.0460	1.0131	4.8713	4.6831	4.3670	3.0814	2.5782	2.3954	2.9288		1.6218
H13	4.1575	2.7510	2.0460	1.0131	4.8713	4.3670	4.6831	2.5782	3.0814	2.9288	2.3954	1.6218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.244	C1	C2	H8	109.942
C1	C2	H9	109.942	C2	C1	H5	111.542
C2	C1	H6	110.948	C2	C1	H7	110.948
C2	C3	N4	115.792	C2	C3	H10	109.311
C2	C3	H11	109.311	C3	C2	H8	108.992
C3	C2	H9	108.992	C3	N4	H12	110.202
C3	N4	H13	110.202	N4	C3	H10	107.853
N4	C3	H11	107.853	H5	C1	H6	107.789
H5	C1	H7	107.789	H6	C1	H7	107.656
H8	C2	H9	106.558	H10	C3	H11	106.301
H12	N4	H13	106.351

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

using model chemistry: QCISD/6-311+G(3df,2p)

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

States and conformations

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