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 C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)

using model chemistry: MP3/6-31+G**

States and conformations

Geometric Data calculated at MP3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-1.998	-0.029	-0.186
H2	-2.794	-0.608	0.043
H3	-2.118	0.835	0.326
C4	-0.764	-0.694	0.233
H5	-0.643	-0.762	1.324
H6	-0.793	-1.719	-0.143
C7	1.736	-0.773	0.028
H8	1.875	-0.785	1.111
H9	1.687	-1.806	-0.316
H10	2.618	-0.311	-0.416
C11	0.562	1.453	0.108
H12	1.453	1.929	-0.300
H13	-0.301	2.028	-0.224
H14	0.619	1.513	1.197
C15	0.470	-0.003	-0.347
H16	0.357	-0.013	-1.433

Atom - Atom Distances (Å)

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0109	1.0112	1.4637	2.1574	2.0760	3.8136	4.1539	4.0927	4.6299	2.9724	3.9693	2.6665	3.3379	2.4729	2.6646
H2	1.0109		1.6189	2.0410	2.5081	2.2957	4.5331	4.7928	4.6515	5.4390	3.9389	4.9591	3.6379	4.1813	3.3419	3.5298
H3	1.0112	1.6189		2.0449	2.3919	2.9148	4.1864	4.3798	4.6753	4.9282	2.7584	3.7866	2.2414	2.9513	2.8015	3.1523
C4	1.4637	2.0410	2.0449		1.1002	1.0914	2.5093	2.7824	2.7458	3.4641	2.5268	3.4756	2.7991	2.7780	1.5279	2.1199
H5	2.1574	2.5081	2.3919	1.1002		1.7580	2.7094	2.5275	3.0345	3.7234	2.7995	3.7779	3.2090	2.6051	2.1462	3.0270
H6	2.0760	2.2957	2.9148	1.0914	1.7580		2.7060	3.0925	2.4873	3.7000	3.4585	4.2869	3.7800	3.7733	2.1402	2.4281
C7	3.8136	4.5331	4.1864	2.5093	2.7094	2.7060		1.0913	1.0902	1.0896	2.5180	2.7363	3.4729	2.8000	1.5288	2.1482
H8	4.1539	4.7928	4.3798	2.7824	2.5275	3.0925	1.0913		1.7647	1.7623	2.7818	3.0875	3.7990	2.6205	2.1704	3.0612
H9	4.0927	4.6515	4.6753	2.7458	3.0345	2.4873	1.0902	1.7647		1.7638	3.4737	3.7421	4.3197	3.8009	2.1753	2.4956
H10	4.6299	5.4390	4.9282	3.4641	3.7234	3.7000	1.0896	1.7623	1.7638		2.7594	2.5275	3.7458	3.1503	2.1711	2.4969
C11	2.9724	3.9389	2.7584	2.5268	2.7995	3.4585	2.5180	2.7818	3.4737	2.7594		1.0896	1.0892	1.0920	1.5284	2.1375
H12	3.9693	4.9591	3.7866	3.4756	3.7779	4.2869	2.7363	3.0875	3.7421	2.5275	1.0896		1.7591	1.7632	2.1684	2.5018
H13	2.6665	3.6379	2.2414	2.7991	3.2090	3.7800	3.4729	3.7990	4.3197	3.7458	1.0892	1.7591		1.7699	2.1760	2.4624
H14	3.3379	4.1813	2.9513	2.7780	2.6051	3.7733	2.8000	2.6205	3.8009	3.1503	1.0920	1.7632	1.7699		2.1691	3.0526
C15	2.4729	3.3419	2.8015	1.5279	2.1462	2.1402	1.5288	2.1704	2.1753	2.1711	1.5284	2.1684	2.1760	2.1691		1.0923
H16	2.6646	3.5298	3.1523	2.1199	3.0270	2.4281	2.1482	3.0612	2.4956	2.4969	2.1375	2.5018	2.4624	3.0526	1.0923

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C4	H5	113.832		N1	C4	H6	107.790
N1	C4	C15	111.487		H2	N1	H3	106.367
H2	N1	C4	109.772		H3	N1	C4	110.088
C4	C15	C7	110.352		C4	C15	C11	111.533
C4	C15	H16	106.826		H5	C4	H6	106.668
H5	C4	C15	108.396		H6	C4	C15	108.435
C7	C15	C11	110.900		C7	C15	H16	108.943
H8	C7	H9	107.983		H8	C7	H10	107.814
H8	C7	C15	110.752		H9	C7	H10	108.029
H9	C7	C15	111.215		H10	C7	C15	110.913
C11	C15	H16	108.144		H12	C11	H13	107.674
H12	C11	H14	107.840		H12	C11	C15	110.725
H13	C11	H14	108.469		H13	C11	C15	111.364
H14	C11	C15	110.639