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	hartrees
Energy at 0K	-211.619396
Energy at 298.15K	-211.632177
HF Energy	-211.141807
Nuclear repulsion energy	192.127633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3534	3373	0.69
2	A	3436	3279	2.11
3	A	3161	3017	24.20
4	A	3149	3006	55.37
5	A	3144	3001	35.77
6	A	3138	2995	9.05
7	A	3113	2971	18.08
8	A	3103	2961	8.64
9	A	3070	2930	16.09
10	A	3068	2929	20.69
11	A	2986	2850	59.31
12	A	1758	1678	19.73
13	A	1617	1543	13.35
14	A	1605	1532	3.93
15	A	1598	1525	1.28
16	A	1596	1524	1.62
17	A	1589	1516	1.28
18	A	1495	1427	10.14
19	A	1473	1406	6.84
20	A	1456	1390	3.29
21	A	1439	1373	3.02
22	A	1398	1334	0.79
23	A	1370	1307	5.80
24	A	1287	1228	0.42
25	A	1240	1183	3.87
26	A	1204	1149	4.45
27	A	1111	1061	2.55
28	A	1077	1028	13.22
29	A	1010	964	1.32
30	A	978	934	1.71
31	A	949	906	4.72
32	A	930	888	4.26
33	A	812	775	77.75
34	A	784	748	87.91
35	A	489	467	8.51
36	A	423	404	0.77
37	A	372	355	1.05
38	A	301	287	8.76
39	A	270	258	2.44
40	A	246	234	0.84
41	A	213	203	51.74
42	A	119	113	11.15

Atom	x (Å)	y (Å)	z (Å)
N1	-2.018	-0.026	-0.176
H2	-2.824	-0.650	-0.091
H3	-2.187	0.809	0.389
C4	-0.757	-0.712	0.246
H5	-0.622	-0.775	1.342
H6	-0.795	-1.738	-0.141
C7	1.767	-0.766	0.028
H8	1.893	-0.763	1.118
H9	1.723	-1.807	-0.315
H10	2.646	-0.289	-0.422
C11	0.551	1.470	0.107
H12	1.434	1.962	-0.316
H13	-0.339	2.015	-0.222
H14	0.620	1.515	1.202
C15	0.477	-0.004	-0.358
H16	0.349	-0.021	-1.447

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0232	1.0227	1.4969	2.1943	2.1042	3.8623	4.1845	4.1458	4.6777	2.9860	3.9862	2.6435	3.3516	2.5012	2.6867
H2	1.0232		1.6634	2.0959	2.6303	2.3031	4.5945	4.8706	4.6977	5.4919	3.9905	5.0009	3.6467	4.2689	3.3740	3.5078
H3	1.0227	1.6634		2.0936	2.4229	2.9510	4.2720	4.4327	4.7573	5.0222	2.8306	3.8651	2.2897	3.0067	2.8837	3.2393
C4	1.4969	2.0959	2.0936		1.1056	1.0968	2.5339	2.7893	2.7682	3.4931	2.5476	3.5028	2.7991	2.7875	1.5453	2.1373
H5	2.1943	2.6303	2.4229	1.1056		1.7764	2.7268	2.5246	3.0512	3.7451	2.8181	3.8041	3.2117	2.6094	2.1663	3.0481
H6	2.1042	2.3031	2.9510	1.0968	1.7764		2.7455	3.1238	2.5251	3.7437	3.4871	4.3231	3.7816	3.7929	2.1608	2.4414
C7	3.8623	4.5945	4.2720	2.5339	2.7268	2.7455		1.0972	1.0967	1.0960	2.5461	2.7698	3.4977	2.8100	1.5477	2.1775
H8	4.1845	4.8706	4.4327	2.7893	2.5246	3.1238	1.0972		1.7809	1.7783	2.7940	3.1133	3.8072	2.6105	2.1818	3.0841
H9	4.1458	4.6977	4.7573	2.7682	3.0512	2.5251	1.0967	1.7809		1.7789	3.5052	3.7800	4.3439	3.8146	2.1921	2.5214
H10	4.6777	5.4919	5.0222	3.4931	3.7451	3.7437	1.0960	1.7783	1.7789		2.7860	2.5591	3.7763	3.1614	2.1889	2.5295
C11	2.9860	3.9905	2.8306	2.5476	2.8181	3.4871	2.5461	2.7940	3.5052	2.7860		1.0961	1.0946	1.0980	1.5472	2.1630
H12	3.9862	5.0009	3.8651	3.5028	3.8041	4.3231	2.7698	3.1133	3.7800	2.5591	1.0961		1.7764	1.7792	2.1875	2.5282
H13	2.6435	3.6467	2.2897	2.7991	3.2117	3.7816	3.4977	3.8072	4.3439	3.7763	1.0946	1.7764		1.7883	2.1822	2.4743
H14	3.3516	4.2689	3.0067	2.7875	2.6094	3.7929	2.8100	2.6105	3.8146	3.1614	1.0980	1.7792	1.7883		2.1822	3.0741
C15	2.5012	3.3740	2.8837	1.5453	2.1663	2.1608	1.5477	2.1818	2.1921	2.1889	1.5472	2.1875	2.1822	2.1822		1.0964
H16	2.6867	3.5078	3.2393	2.1373	3.0481	2.4414	2.1775	3.0841	2.5214	2.5295	2.1630	2.5282	2.4743	3.0741	1.0964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.105	N1	C4	H6	107.436
N1	C4	C15	110.594	H2	N1	H3	108.783
H2	N1	C4	111.143	H3	N1	C4	110.985
C4	C15	C7	110.015	C4	C15	C11	110.938
C4	C15	H16	106.775	H5	C4	H6	107.521
H5	C4	C15	108.464	H6	C4	C15	108.547
C7	C15	C11	110.712	C7	C15	H16	109.697
H8	C7	H9	108.531	H8	C7	H10	108.354
H8	C7	C15	109.987	H9	C7	H10	108.448
H9	C7	C15	110.831	H10	C7	C15	110.618
C11	C15	H16	108.608	H12	C11	H13	108.368
H12	C11	H14	108.369	H12	C11	C15	110.545
H13	C11	H14	109.288	H13	C11	C15	110.212
H14	C11	C15	110.013

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)

using model chemistry: MP2/3-21G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	N	-0.672	-1.051
2	H	0.264	0.390
3	H	0.265	0.391
4	C	-0.179	0.278
5	H	0.148	-0.037
6	H	0.186	0.015
7	C	-0.515	-0.541
8	H	0.173	0.123
9	H	0.176	0.108
10	H	0.181	0.146
11	C	-0.518	-0.371
12	H	0.180	0.094
13	H	0.188	0.083
14	H	0.167	0.092
15	C	-0.245	0.279
16	H	0.200	0.001

	x	y	z	Total
	-0.449	-0.378	1.248	1.379
CHELPG
AIM
ESP	-0.466	-0.371	1.278	1.409

	x	y	z
x	7.565	0.024	0.056
y	0.024	6.949	0.133
z	0.056	0.133	5.958

<r²>	151.998
(<r²>)^1/2	12.329

All results from a given calculation for C(NH2)H2C(CH3)HCH3 (1-Propanamine, 2-methyl-)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for C(NH₂)H₂C(CH₃)HCH₃ (1-Propanamine, 2-methyl-)