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	hartrees
Energy at 0K	-212.492073
Energy at 298.15K	-212.504523
Nuclear repulsion energy	190.899555

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3355	3337	4.75
2	A	3265	3247	9.82
3	A	3037	3020	29.65
4	A	3029	3012	70.21
5	A	3022	3006	42.70
6	A	3015	2998	14.48
7	A	2994	2977	22.80
8	A	2979	2963	7.70
9	A	2962	2946	21.23
10	A	2957	2941	26.90
11	A	2835	2819	82.68
12	A	1676	1667	13.22
13	A	1547	1539	13.19
14	A	1534	1526	3.98
15	A	1526	1517	2.30
16	A	1523	1514	0.50
17	A	1510	1501	1.20
18	A	1426	1418	9.59
19	A	1401	1394	5.76
20	A	1385	1377	2.64
21	A	1370	1363	6.49
22	A	1336	1329	1.90
23	A	1302	1294	8.34
24	A	1228	1221	1.01
25	A	1177	1171	5.28
26	A	1142	1135	3.04
27	A	1060	1055	1.83
28	A	1031	1025	13.28
29	A	963	958	0.75
30	A	932	927	1.58
31	A	898	893	0.93
32	A	882	877	2.72
33	A	771	767	9.36
34	A	689	685	153.36
35	A	468	465	10.11
36	A	405	403	0.80
37	A	352	350	0.60
38	A	286	284	7.27
39	A	256	255	1.76
40	A	230	229	0.41
41	A	191	190	50.29
42	A	101	101	12.26

Atom	x (Å)	y (Å)	z (Å)
N1	-2.029	-0.023	-0.176
H2	-2.838	-0.665	-0.108
H3	-2.219	0.793	0.431
C4	-0.764	-0.714	0.244
H5	-0.623	-0.790	1.348
H6	-0.805	-1.743	-0.154
C7	1.776	-0.773	0.031
H8	1.900	-0.783	1.129
H9	1.734	-1.819	-0.322
H10	2.666	-0.295	-0.411
C11	0.556	1.480	0.105
H12	1.434	1.984	-0.332
H13	-0.349	2.020	-0.218
H14	0.638	1.536	1.206
C15	0.484	-0.002	-0.360
H16	0.358	-0.018	-1.457

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0354	1.0350	1.5006	2.2101	2.1108	3.8833	4.2086	4.1717	4.7084	3.0026	4.0055	2.6449	3.3839	2.5189	2.7087
H2	1.0354		1.6738	2.1035	2.6529	2.3013	4.6171	4.8977	4.7200	5.5248	4.0202	5.0319	3.6627	4.3187	3.3962	3.5290
H3	1.0350	1.6738		2.1027	2.4269	2.9618	4.3093	4.4644	4.7971	5.0747	2.8763	3.9170	2.3283	3.0514	2.9257	3.2957
C4	1.5006	2.1035	2.1027		1.1154	1.1036	2.5500	2.8082	2.7898	3.5176	2.5641	3.5277	2.8035	2.8202	1.5583	2.1534
H5	2.2101	2.6529	2.4269	1.1154		1.7878	2.7369	2.5326	3.0666	3.7628	2.8431	3.8401	3.2280	2.6489	2.1818	3.0698
H6	2.1108	2.3013	2.9618	1.1036	1.7878		2.7629	3.1434	2.5455	3.7696	3.5074	4.3511	3.7904	3.8313	2.1750	2.4546
C7	3.8833	4.6171	4.3093	2.5500	2.7369	2.7629		1.1048	1.1042	1.1031	2.5634	2.8018	3.5183	2.8298	1.5547	2.1895
H8	4.2086	4.8977	4.4644	2.8082	2.5326	3.1434	1.1048		1.7903	1.7878	2.8238	3.1630	3.8375	2.6408	2.1978	3.1058
H9	4.1717	4.7200	4.7971	2.7898	3.0666	2.5455	1.1042	1.7903		1.7887	3.5286	3.8144	4.3685	3.8456	2.2055	2.5345
H10	4.7084	5.5248	5.0747	3.5176	3.7628	3.7696	1.1031	1.7878	1.7887		2.8053	2.5914	3.8059	3.1749	2.2027	2.5488
C11	3.0026	4.0202	2.8763	2.5641	2.8431	3.5074	2.5634	2.8238	3.5286	2.8053		1.1033	1.1021	1.1057	1.5551	2.1728
H12	4.0055	5.0319	3.9170	3.5277	3.8401	4.3511	2.8018	3.1630	3.8144	2.5914	1.1033		1.7873	1.7893	2.2023	2.5357
H13	2.6449	3.6627	2.3283	2.8035	3.2280	3.7904	3.5183	3.8375	4.3685	3.8059	1.1021	1.7873		1.7996	2.1914	2.4869
H14	3.3839	4.3187	3.0514	2.8202	2.6489	3.8313	2.8298	2.6408	3.8456	3.1749	1.1057	1.7893	1.7996		2.2005	3.0957
C15	2.5189	3.3962	2.9257	1.5583	2.1818	2.1750	1.5547	2.1978	2.2055	2.2027	1.5551	2.2023	2.1914	2.2005		1.1042
H16	2.7087	3.5290	3.2957	2.1534	3.0698	2.4546	2.1895	3.1058	2.5345	2.5488	2.1728	2.5357	2.4869	3.0957	1.1042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	114.504	N1	C4	H6	107.310
N1	C4	C15	110.856	H2	N1	H3	107.881
H2	N1	C4	110.750	H3	N1	C4	110.704
C4	C15	C7	109.998	C4	C15	C11	110.888
C4	C15	H16	106.714	H5	C4	H6	107.351
H5	C4	C15	108.234	H6	C4	C15	108.375
C7	C15	C11	111.035	C7	C15	H16	109.700
H8	C7	H9	108.283	H8	C7	H10	108.142
H8	C7	C15	110.316	H9	C7	H10	108.258
H9	C7	C15	110.951	H10	C7	C15	110.795
C11	C15	H16	108.394	H12	C11	H13	108.273
H12	C11	H14	108.195	H12	C11	C15	110.728
H13	C11	H14	109.197	H13	C11	C15	109.944
H14	C11	C15	110.448

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

using model chemistry: BLYP/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
1	N	-0.608
2	H	0.245
3	H	0.247
4	C	-0.198
5	H	0.140
6	H	0.177
7	C	-0.505
8	H	0.168
9	H	0.168
10	H	0.173
11	C	-0.509
12	H	0.171
13	H	0.179
14	H	0.160
15	C	-0.191
16	H	0.182

	x	y	z	Total
	-0.536	-0.403	1.171	1.349
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	153.308
(<r²>)^1/2	12.382

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

using model chemistry: BLYP/3-21G

States and conformations

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