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	hartrees
Energy at 0K	-39.078728
Energy at 298.15K	-39.091194
Nuclear repulsion energy	111.440244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3530	0.27
2	A	3499	3409	2.62
3	A	3068	2990	61.94
4	A	3063	2985	95.24
5	A	3057	2980	96.88
6	A	3047	2970	16.65
7	A	3027	2950	37.40
8	A	2993	2916	15.10
9	A	2973	2897	37.88
10	A	2967	2891	48.77
11	A	2881	2808	101.40
12	A	1697	1654	42.44
13	A	1536	1497	17.44
14	A	1525	1486	5.19
15	A	1521	1482	1.35
16	A	1515	1477	2.47
17	A	1509	1471	1.63
18	A	1436	1399	15.09
19	A	1415	1379	8.58
20	A	1409	1373	5.43
21	A	1377	1342	4.29
22	A	1339	1305	0.08
23	A	1311	1278	9.47
24	A	1224	1193	0.22
25	A	1197	1167	1.59
26	A	1160	1130	6.43
27	A	1088	1060	29.26
28	A	1071	1044	3.84
29	A	971	946	0.37
30	A	937	913	1.25
31	A	927	904	0.12
32	A	895	872	5.08
33	A	789	769	7.46
34	A	632	616	215.61
35	A	477	464	11.20
36	A	409	399	0.55
37	A	354	345	0.10
38	A	260	254	5.39
39	A	251	244	4.89
40	A	216	210	3.77
41	A	181	176	45.66
42	A	119	116	2.51

Atom	x (Å)	y (Å)	z (Å)
N1	-2.040	-0.038	-0.175
H2	-2.855	-0.644	-0.162
H3	-2.227	0.856	0.270
C4	-0.777	-0.693	0.247
H5	-0.660	-0.737	1.350
H6	-0.811	-1.732	-0.111
C7	1.760	-0.801	0.017
H8	1.912	-0.818	1.108
H9	1.698	-1.843	-0.330
H10	2.652	-0.348	-0.436
C11	0.596	1.477	0.095
H12	1.494	1.947	-0.330
H13	-0.271	2.065	-0.235
H14	0.669	1.550	1.192
C15	0.481	-0.004	-0.356
H16	0.357	-0.021	-1.450

	N1	H2	H3	C4	H5	H6	C7	H8	H9	H10	C11	H12	H13	H14	C15	H16
N1		1.0159	1.0164	1.4836	2.1725	2.0938	3.8805	4.2273	4.1540	4.7095	3.0526	4.0563	2.7489	3.4252	2.5271	2.7145
H2	1.0159		1.6827	2.1186	2.6676	2.3168	4.6216	4.9365	4.7121	5.5224	4.0594	5.0655	3.7447	4.3670	3.4023	3.5163
H3	1.0164	1.6827		2.1220	2.4825	2.9750	4.3253	4.5427	4.8016	5.0750	2.8960	3.9239	2.3542	3.1179	2.9091	3.2253
C4	1.4836	2.1186	2.1220		1.1105	1.0995	2.5499	2.8262	2.7900	3.5138	2.5729	3.5300	2.8452	2.8316	1.5557	2.1487
H5	2.1725	2.6676	2.4825	1.1105		1.7743	2.7633	2.5843	3.0996	3.7831	2.8383	3.8296	3.2426	2.6501	2.1794	3.0640
H6	2.0938	2.3168	2.9750	1.0995	1.7743		2.7370	3.1197	2.5211	3.7435	3.5104	4.3469	3.8372	3.8291	2.1710	2.4666
C7	3.8805	4.6216	4.3253	2.5499	2.7633	2.7370		1.1008	1.0997	1.0988	2.5600	2.7829	3.5219	2.8461	1.5533	2.1756
H8	4.2273	4.9365	4.5427	2.8262	2.5843	3.1197	1.1008		1.7784	1.7756	2.8330	3.1444	3.8573	2.6760	2.2034	3.0980
H9	4.1540	4.7121	4.8016	2.7900	3.0996	2.5211	1.0997	1.7784		1.7766	3.5243	3.7953	4.3770	3.8588	2.2058	2.5249
H10	4.7095	5.5224	5.0750	3.5138	3.7831	3.7435	1.0988	1.7756	1.7766		2.8003	2.5726	3.7956	3.1916	2.2002	2.5310
C11	3.0526	4.0594	2.8960	2.5729	2.8383	3.5104	2.5600	2.8330	3.5243	2.8003		1.0990	1.0981	1.1018	1.5531	2.1659
H12	4.0563	5.0655	3.9239	3.5300	3.8296	4.3469	2.7829	3.1444	3.7953	2.5726	1.0990		1.7715	1.7763	2.1988	2.5341
H13	2.7489	3.7447	2.3542	2.8452	3.2426	3.8372	3.5219	3.8573	4.3770	3.7956	1.0981	1.7715		1.7847	2.2046	2.4944
H14	3.4252	4.3670	3.1179	2.8316	2.6501	3.8291	2.8461	2.6760	3.8588	3.1916	1.1018	1.7763	1.7847		2.2022	3.0902
C15	2.5271	3.4023	2.9091	1.5557	2.1794	2.1710	1.5533	2.2034	2.2058	2.2002	1.5531	2.1988	2.2046	2.2022		1.1011
H16	2.7145	3.5163	3.2253	2.1487	3.0640	2.4666	2.1756	3.0980	2.5249	2.5310	2.1659	2.5341	2.4944	3.0902	1.1011

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C4	H5	112.963	N1	C4	H6	107.374
N1	C4	C15	112.475	H2	N1	H3	111.776
H2	N1	C4	114.606	H3	N1	C4	114.879
C4	C15	C7	110.203	C4	C15	C11	111.707
C4	C15	H16	106.700	H5	C4	H6	106.807
H5	C4	C15	108.499	H6	C4	C15	108.478
C7	C15	C11	110.996	C7	C15	H16	108.907
H8	C7	H9	107.836	H8	C7	H10	107.647
H8	C7	C15	111.086	H9	C7	H10	107.812
H9	C7	C15	111.340	H10	C7	C15	110.957
C11	C15	H16	108.174	H12	C11	H13	107.469
H12	C11	H14	107.630	H12	C11	C15	110.843
H13	C11	H14	108.440	H13	C11	C15	111.358
H14	C11	C15	110.948

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

using model chemistry: B3LYP/CEP-121G

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	-0.569
2	H	0.265
3	H	0.264
4	C	-0.275
5	H	0.105
6	H	0.132
7	C	-0.502
8	H	0.132
9	H	0.141
10	H	0.145
11	C	-0.528
12	H	0.144
13	H	0.148
14	H	0.131
15	C	0.149
16	H	0.120

	x	y	z	Total
	-0.455	-0.274	1.014	1.144
CHELPG
AIM
ESP

	x	y	z
x	9.117	-0.019	0.058
y	-0.019	8.478	0.007
z	0.058	0.007	7.492

<r²>	130.414
(<r²>)^1/2	11.420

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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