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	hartrees
Energy at 0K	-213.885100
Energy at 298.15K	-213.897762
HF Energy	-213.885100
Nuclear repulsion energy	193.727662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3572	3448	0.09
2	A	3494	3373	0.67
3	A	3102	2995	40.54
4	A	3091	2984	44.22
5	A	3085	2979	48.97
6	A	3085	2979	25.74
7	A	3055	2949	7.40
8	A	3027	2923	35.82
9	A	3023	2919	34.34
10	A	3020	2916	13.88
11	A	2912	2811	73.19
12	A	1660	1603	44.53
13	A	1513	1461	9.10
14	A	1503	1451	5.14
15	A	1501	1450	4.83
16	A	1496	1444	4.07
17	A	1481	1430	0.76
18	A	1419	1370	9.17
19	A	1414	1365	5.78
20	A	1413	1364	4.63
21	A	1387	1339	16.95
22	A	1343	1297	2.93
23	A	1304	1259	1.68
24	A	1258	1215	0.97
25	A	1192	1151	2.47
26	A	1162	1122	8.48
27	A	1056	1019	3.07
28	A	1024	988	5.06
29	A	1017	982	2.54
30	A	988	954	2.77
31	A	934	901	6.08
32	A	847	818	101.18
33	A	808	781	23.94
34	A	769	742	5.31
35	A	483	466	8.00
36	A	455	439	5.88
37	A	375	362	1.86
38	A	281	271	33.07
39	A	254	245	0.75
40	A	230	222	5.96
41	A	220	213	11.12
42	A	107	103	1.37

Atom	x (Å)	y (Å)	z (Å)
N1	0.652	1.389	-0.232
H2	-0.126	1.982	0.034
H3	1.480	1.829	0.160
C4	1.758	-0.773	-0.007
H5	1.887	-0.828	-1.089
H6	2.647	-0.303	0.420
H7	1.686	-1.786	0.391
C8	0.492	0.026	0.323
H9	0.386	0.044	1.418
C10	-0.758	-0.673	-0.252
H11	-0.645	-0.729	-1.337
H12	-0.765	-1.696	0.133
C13	-2.113	-0.022	0.095
H14	-2.943	-0.600	-0.315
H15	-2.194	0.983	-0.319
H16	-2.249	0.034	1.177

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0137	1.0164	2.4380	2.6783	2.6957	3.3966	1.4796	2.1446	2.4976	2.7180	3.4139	3.1207	4.1086	2.8763	3.4980
H2	1.0137		1.6183	3.3373	3.6342	3.6140	4.1965	2.0713	2.4361	2.7440	3.0816	3.7343	2.8222	3.8365	2.3237	3.0999
H3	1.0164	1.6183		2.6219	2.9640	2.4445	3.6288	2.0628	2.4427	3.3822	3.6469	4.1795	4.0421	5.0680	3.8008	4.2620
C4	2.4380	3.3373	2.6219		1.0914	1.0930	1.0914	1.5328	2.1396	2.5292	2.7465	2.6899	3.9439	4.7136	4.3356	4.2555
H5	2.6783	3.6342	2.9640	1.0914		1.7693	1.7749	2.1610	3.0492	2.7785	2.5460	3.0463	4.2486	4.8966	4.5310	4.7948
H6	2.6957	3.6140	2.4445	1.0930	1.7693		1.7681	2.1830	2.4960	3.4905	3.7560	3.6971	4.7796	5.6460	5.0637	4.9665
H7	3.3966	4.1965	3.6288	1.0914	1.7749	1.7681		2.1717	2.4686	2.7612	3.0883	2.4662	4.1992	4.8303	4.8197	4.4068
C8	1.4796	2.0713	2.0628	1.5328	2.1610	2.1830	2.1717		1.1004	1.5426	2.1485	2.1402	2.6147	3.5485	2.9225	2.8710
H9	2.1446	2.4361	2.4427	2.1396	3.0492	2.4960	2.4686	1.1004		2.1472	3.0413	2.4504	2.8284	3.8077	3.2491	2.6464
C10	2.4976	2.7440	3.3822	2.5292	2.7785	3.4905	2.7612	1.5426	2.1472		1.0924	1.0928	1.5430	2.1871	2.1934	2.1835
H11	2.7180	3.0816	3.6469	2.7465	2.5460	3.7560	3.0883	2.1485	3.0413	1.0924		1.7633	2.1690	2.5179	2.5235	3.0787
H12	3.4139	3.7343	4.1795	2.6899	3.0463	3.6971	2.4662	2.1402	2.4504	1.0928	1.7633		2.1499	2.4790	3.0699	2.5078
C13	3.1207	2.8222	4.0421	3.9439	4.2486	4.7796	4.1992	2.6147	2.8284	1.5430	2.1690	2.1499		1.0913	1.0894	1.0926
H14	4.1086	3.8365	5.0680	4.7136	4.8966	5.6460	4.8303	3.5485	3.8077	2.1871	2.5179	2.4790	1.0913		1.7506	1.7637
H15	2.8763	2.3237	3.8008	4.3356	4.5310	5.0637	4.8197	2.9225	3.2491	2.1934	2.5235	3.0699	1.0894	1.7506		1.7724
H16	3.4980	3.0999	4.2620	4.2555	4.7948	4.9665	4.4068	2.8710	2.6464	2.1835	3.0787	2.5078	1.0926	1.7637	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.043	N1	C8	H9	111.605
N1	C8	C10	111.451	H2	N1	H3	105.712
H2	N1	C8	110.968	H3	N1	C8	110.082
C4	C8	H9	107.553	C4	C8	C10	110.652
H5	C4	H6	108.192	H5	C4	H7	108.812
H5	C4	C8	109.727	H6	C4	H7	108.085
H6	C4	C8	111.379	H7	C4	C8	110.571
C8	C10	H11	108.025	C8	C10	H12	107.375
C8	C10	C13	115.862	H9	C8	C10	107.482
C10	C13	H14	111.086	C10	C13	H15	111.708
C10	C13	H16	110.723	H11	C10	H12	107.594
H11	C10	C13	109.591	H12	C10	C13	108.090
H14	C13	H15	106.792	H14	C13	H16	107.724
H15	C13	H16	108.635

All results from a given calculation for CH₃C(NH₂)HCH₂CH₃ (2-Butanamine)

using model chemistry: B3LYP/TZVP

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	-0.447
2	H	0.194
3	H	0.192
4	C	-0.373
5	H	0.123
6	H	0.110
7	H	0.110
8	C	-0.007
9	H	0.104
10	C	-0.173
11	H	0.108
12	H	0.099
13	C	-0.388
14	H	0.126
15	H	0.115
16	H	0.108

	x	y	z	Total
	-0.048	0.113	1.231	1.238
CHELPG
AIM
ESP

	x	y	z
x	9.662	-0.047	0.006
y	-0.047	8.626	-0.026
z	0.006	-0.026	7.795

<r²>	151.797
(<r²>)^1/2	12.321

All results from a given calculation for CH3C(NH2)HCH2CH3 (2-Butanamine)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for CH₃C(NH₂)HCH₂CH₃ (2-Butanamine)