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	hartrees
Energy at 0K	-213.681163
Energy at 298.15K	-213.693960
HF Energy	-213.681163
Nuclear repulsion energy	194.496550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3584	3394	0.02
2	A	3499	3314	0.77
3	A	3162	2994	30.45
4	A	3159	2991	26.21
5	A	3147	2981	35.77
6	A	3145	2978	27.93
7	A	3119	2954	8.59
8	A	3074	2911	45.74
9	A	3072	2909	3.52
10	A	3069	2907	17.63
11	A	2980	2822	70.99
12	A	1699	1609	44.36
13	A	1546	1464	7.93
14	A	1530	1449	2.34
15	A	1529	1448	5.23
16	A	1521	1440	2.90
17	A	1507	1427	0.48
18	A	1453	1376	5.48
19	A	1433	1357	10.30
20	A	1430	1354	9.04
21	A	1404	1330	11.37
22	A	1348	1276	3.48
23	A	1314	1244	1.24
24	A	1275	1207	0.28
25	A	1219	1155	1.33
26	A	1183	1121	14.31
27	A	1091	1033	1.19
28	A	1054	998	1.92
29	A	1027	972	7.57
30	A	992	940	2.50
31	A	966	915	21.42
32	A	905	857	109.18
33	A	830	786	1.61
34	A	780	739	0.82
35	A	486	460	7.45
36	A	466	441	6.20
37	A	380	360	0.35
38	A	330	313	39.86
39	A	267	253	6.00
40	A	233	221	13.20
41	A	231	219	0.54
42	A	119	113	1.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.629	1.380	-0.238
H2	-0.150	1.963	0.058
H3	1.459	1.821	0.155
C4	1.755	-0.755	-0.010
H5	1.870	-0.803	-1.097
H6	2.645	-0.275	0.410
H7	1.694	-1.773	0.386
C8	0.488	0.028	0.330
H9	0.384	0.046	1.429
C10	-0.746	-0.683	-0.246
H11	-0.625	-0.745	-1.332
H12	-0.751	-1.705	0.149
C13	-2.096	-0.024	0.090
H14	-2.929	-0.610	-0.307
H15	-2.174	0.974	-0.347
H16	-2.227	0.056	1.174

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0163	1.0189	2.4248	2.6540	2.6874	3.3856	1.4728	2.1487	2.4794	2.6987	3.4015	3.0829	4.0771	2.8338	3.4499
H2	1.0163		1.6178	3.3198	3.6139	3.5974	4.1786	2.0550	2.4168	2.7292	3.0799	3.7179	2.7815	3.8047	2.2887	3.0329
H3	1.0189	1.6178		2.5987	2.9364	2.4216	3.6088	2.0463	2.4349	3.3609	3.6245	4.1614	4.0060	5.0377	3.7638	4.2119
C4	2.4248	3.3198	2.5987		1.0936	1.0952	1.0936	1.5284	2.1429	2.5136	2.7225	2.6848	3.9217	4.6959	4.3056	4.2331
H5	2.6540	3.6139	2.9364	1.0936		1.7747	1.7808	2.1535	3.0507	2.7539	2.5066	3.0389	4.2127	4.8674	4.4798	4.7624
H6	2.6874	3.5974	2.4216	1.0952	1.7747		1.7743	2.1797	2.5005	3.4783	3.7346	3.6943	4.7589	5.6301	5.0351	4.9429
H7	3.3856	4.1786	3.6088	1.0936	1.7808	1.7743		2.1683	2.4716	2.7464	3.0641	2.4577	4.1852	4.8175	4.8001	4.3978
C8	1.4728	2.0550	2.0463	1.5284	2.1535	2.1797	2.1683		1.1035	1.5368	2.1447	2.1384	2.5961	3.5342	2.9047	2.8433
H9	2.1487	2.4168	2.4349	2.1429	3.0507	2.5005	2.4716	1.1035		2.1479	3.0439	2.4480	2.8199	3.7977	3.2495	2.6239
C10	2.4794	2.7292	3.3609	2.5136	2.7539	3.4783	2.7464	1.5368	2.1479		1.0950	1.0953	1.5395	2.1848	2.1892	2.1803
H11	2.6987	3.0799	3.6245	2.7225	2.5066	3.7346	3.0641	2.1447	3.0439	1.0950		1.7696	2.1694	2.5254	2.5140	3.0802
H12	3.4015	3.7179	4.1614	2.6848	3.0389	3.6943	2.4577	2.1384	2.4480	1.0953	1.7696		2.1542	2.4802	3.0734	2.5161
C13	3.0829	2.7815	4.0060	3.9217	4.2127	4.7589	4.1852	2.5961	2.8199	1.5395	2.1694	2.1542		1.0930	1.0918	1.0949
H14	4.0771	3.8047	5.0377	4.6959	4.8674	5.6301	4.8175	3.5342	3.7977	2.1848	2.5254	2.4802	1.0930		1.7550	1.7691
H15	2.8338	2.2887	3.7638	4.3056	4.4798	5.0351	4.8001	2.9047	3.2495	2.1892	2.5140	3.0734	1.0918	1.7550		1.7775
H16	3.4499	3.0329	4.2119	4.2331	4.7624	4.9429	4.3978	2.8433	2.6239	2.1803	3.0802	2.5161	1.0949	1.7691	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	107.776	N1	C8	H9	112.236
N1	C8	C10	110.925	H2	N1	H3	105.294
H2	N1	C8	109.943	H3	N1	C8	109.061
C4	C8	H9	107.933	C4	C8	C10	110.183
H5	C4	H6	108.353	H5	C4	H7	109.015
H5	C4	C8	109.317	H6	C4	H7	108.320
H6	C4	C8	111.300	H7	C4	C8	110.480
C8	C10	H11	107.983	C8	C10	H12	107.483
C8	C10	C13	115.113	H9	C8	C10	107.751
C10	C13	H14	111.053	C10	C13	H15	111.479
C10	C13	H16	110.584	H11	C10	H12	107.787
H11	C10	C13	109.718	H12	C10	C13	108.511
H14	C13	H15	106.893	H14	C13	H16	107.921
H15	C13	H16	108.763

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

using model chemistry: M06-2X/6-31G*

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	-0.757
2	H	0.313
3	H	0.310
4	C	-0.477
5	H	0.171
6	H	0.149
7	H	0.156
8	C	0.001
9	H	0.119
10	C	-0.265
11	H	0.158
12	H	0.143
13	C	-0.500
14	H	0.165
15	H	0.163
16	H	0.151

	x	y	z	Total
	0.039	0.199	1.287	1.303
CHELPG
AIM
ESP

	x	y	z
x	8.317	0.033	0.017
y	0.033	7.489	-0.031
z	0.017	-0.031	6.599

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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