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	hartrees
Energy at 0K	-211.143941
Energy at 298.15K	-211.156862
Nuclear repulsion energy	193.573376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3781	3424	1.29
2	A	3687	3339	0.53
3	A	3268	2959	41.49
4	A	3258	2951	79.07
5	A	3247	2941	48.03
6	A	3237	2932	15.72
7	A	3230	2925	11.41
8	A	3223	2919	7.85
9	A	3188	2887	26.23
10	A	3183	2882	27.52
11	A	3126	2831	61.41
12	A	1850	1675	29.02
13	A	1690	1530	15.83
14	A	1676	1517	3.94
15	A	1672	1514	1.57
16	A	1667	1510	2.33
17	A	1660	1503	1.07
18	A	1581	1432	13.23
19	A	1559	1412	8.89
20	A	1545	1399	3.57
21	A	1513	1370	3.68
22	A	1475	1336	0.75
23	A	1447	1310	5.69
24	A	1350	1222	0.23
25	A	1304	1181	4.81
26	A	1260	1141	4.26
27	A	1164	1054	2.63
28	A	1128	1022	21.38
29	A	1055	955	1.27
30	A	1031	933	1.44
31	A	984	891	0.07
32	A	977	885	8.30
33	A	840	761	17.07
34	A	747	677	208.66
35	A	513	465	9.08
36	A	446	404	0.94
37	A	391	354	0.27
38	A	300	272	4.08
39	A	285	258	2.79
40	A	251	227	1.21
41	A	190	172	48.26
42	A	126	114	13.23

Atom	x (Å)	y (Å)	z (Å)
N1	-2.007	-0.026	-0.160
H2	-2.805	-0.634	-0.184
H3	-2.209	0.813	0.353
C4	-0.760	-0.694	0.252
H5	-0.638	-0.740	1.335
H6	-0.801	-1.714	-0.112
C7	1.747	-0.776	0.026
H8	1.879	-0.775	1.104
H9	1.697	-1.807	-0.310
H10	2.623	-0.318	-0.421
C11	0.570	1.459	0.104
H12	1.449	1.936	-0.316
H13	-0.300	2.021	-0.217
H14	0.643	1.510	1.187
C15	0.471	-0.005	-0.359
H16	0.345	-0.022	-1.435

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0032	1.0031	1.4735	2.1494	2.0756	3.8328	4.1548	4.1129	4.6468	2.9856	3.9771	2.6657	3.3460	2.4862	2.6750
H2	1.0032		1.6536	2.0914	2.6486	2.2776	4.5587	4.8598	4.6539	5.4422	3.9811	4.9714	3.6498	4.2851	3.3401	3.4433
H3	1.0031	1.6536		2.0928	2.4175	2.9297	4.2755	4.4497	4.7496	5.0227	2.8637	3.8847	2.3301	3.0524	2.8910	3.2267
C4	1.4735	2.0914	2.0928		1.0911	1.0838	2.5186	2.7747	2.7554	3.4699	2.5351	3.4813	2.7929	2.7753	1.5373	2.1252
H5	2.1494	2.6486	2.4175	1.0911		1.7521	2.7206	2.5278	3.0491	3.7273	2.7945	3.7735	3.1844	2.5932	2.1535	3.0252
H6	2.0756	2.2776	2.9297	1.0838	1.7521		2.7189	3.0892	2.5078	3.7107	3.4636	4.2928	3.7697	3.7642	2.1450	2.4346
C7	3.8328	4.5587	4.2755	2.5186	2.7206	2.7189		1.0860	1.0855	1.0846	2.5274	2.7492	3.4736	2.7915	1.5394	2.1606
H8	4.1548	4.8598	4.4497	2.7747	2.5278	3.0892	1.0860		1.7597	1.7567	2.7764	3.0905	3.7824	2.5998	2.1713	3.0605
H9	4.1129	4.6539	4.7496	2.7554	3.0491	2.5078	1.0855	1.7597		1.7564	3.4799	3.7507	4.3178	3.7888	2.1799	2.5060
H10	4.6468	5.4422	5.0227	3.4699	3.7273	3.7107	1.0846	1.7567	1.7564		2.7663	2.5437	3.7489	3.1383	2.1757	2.5116
C11	2.9856	3.9811	2.8637	2.5351	2.7945	3.4636	2.5274	2.7764	3.4799	2.7663		1.0849	1.0830	1.0867	1.5387	2.1473
H12	3.9771	4.9714	3.8847	3.4813	3.7735	4.2928	2.7492	3.0905	3.7507	2.5437	1.0849		1.7535	1.7578	2.1737	2.5106
H13	2.6657	3.6498	2.3301	2.7929	3.1844	3.7697	3.4736	3.7824	4.3178	3.7489	1.0830	1.7535		1.7659	2.1718	2.4636
H14	3.3460	4.2851	3.0524	2.7753	2.5932	3.7642	2.7915	2.5998	3.7888	3.1383	1.0867	1.7578	1.7659		2.1712	3.0510
C15	2.4862	3.3401	2.8910	1.5373	2.1535	2.1450	1.5394	2.1713	2.1799	2.1757	1.5387	2.1737	2.1718	2.1712		1.0836
H16	2.6750	3.4433	3.2267	2.1252	3.0252	2.4346	2.1606	3.0605	2.5060	2.5116	2.1473	2.5106	2.4636	3.0510	1.0836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	113.036	N1	C4	H6	107.535
N1	C4	C15	111.318	H2	N1	H3	111.021
H2	N1	C4	113.871	H3	N1	C4	114.004
C4	C15	C7	109.890	C4	C15	C11	111.008
C4	C15	H16	107.090	H5	C4	H6	107.331
H5	C4	C15	108.848	H6	C4	C15	108.603
C7	C15	C11	110.389	C7	C15	H16	109.693
H8	C7	H9	108.259	H8	C7	H10	108.059
H8	C7	C15	110.401	H9	C7	H10	108.069
H9	C7	C15	111.113	H10	C7	C15	110.832
C11	C15	H16	108.699	H12	C11	H13	107.969
H12	C11	H14	108.082	H12	C11	C15	110.703
H13	C11	H14	108.952	H13	C11	C15	110.661
H14	C11	C15	110.392

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

using model chemistry: HF/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	CHELPG	ESP
1	N	-0.798	-1.190	-1.181
2	H	0.297	0.424	0.427
3	H	0.297	0.422	0.427
4	C	-0.153	0.455	0.365
5	H	0.172	-0.078	-0.041
6	H	0.207	-0.027	0.003
7	C	-0.565	-0.486	-0.623
8	H	0.192	0.097	0.140
9	H	0.195	0.090	0.126
10	H	0.201	0.130	0.169
11	C	-0.565	-0.215	-0.392
12	H	0.199	0.048	0.098
13	H	0.208	0.038	0.089
14	H	0.185	0.046	0.100
15	C	-0.304	0.274	0.285
16	H	0.230	-0.029	0.008

	x	y	z	Total
	-0.452	-0.417	1.125	1.282
CHELPG	-0.473	-0.400	1.154	1.310
AIM
ESP	-0.466	-0.403	1.151	1.305

	x	y	z
x	7.374	-0.000	0.084
y	-0.000	6.848	0.151
z	0.084	0.151	5.855

<r²>	150.391
(<r²>)^1/2	12.263

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

using model chemistry: HF/3-21G

States and conformations

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