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	hartrees
Energy at 0K	-212.517385
Energy at 298.15K	-212.530196
HF Energy	-212.517385
Nuclear repulsion energy	193.777562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3542	3355	0.09
2	A	3443	3261	0.68
3	A	3158	2991	16.68
4	A	3132	2967	33.12
5	A	3131	2966	5.95
6	A	3122	2957	29.37
7	A	3096	2932	2.55
8	A	3064	2902	16.24
9	A	3049	2888	20.01
10	A	3040	2879	14.07
11	A	2966	2810	56.46
12	A	1717	1626	36.63
13	A	1584	1501	11.60
14	A	1571	1488	5.02
15	A	1562	1480	6.14
16	A	1557	1475	5.54
17	A	1530	1449	2.51
18	A	1454	1377	3.66
19	A	1453	1376	21.54
20	A	1430	1355	4.82
21	A	1412	1338	18.76
22	A	1372	1299	1.28
23	A	1332	1262	2.70
24	A	1281	1214	0.93
25	A	1227	1162	2.08
26	A	1175	1113	2.05
27	A	1079	1022	8.46
28	A	1045	990	3.77
29	A	1036	981	2.11
30	A	1024	970	6.27
31	A	953	903	5.04
32	A	841	796	9.39
33	A	795	753	17.13
34	A	721	683	153.24
35	A	479	453	4.99
36	A	466	441	13.38
37	A	386	366	0.40
38	A	337	319	29.47
39	A	276	261	1.95
40	A	254	240	17.66
41	A	235	223	19.56
42	A	107	102	2.94

Atom	x (Å)	y (Å)	z (Å)
N1	0.505	1.377	-0.215
H2	-0.259	1.961	0.132
H3	1.400	1.847	-0.054
C4	1.795	-0.682	-0.029
H5	1.896	-0.638	-1.117
H6	2.656	-0.179	0.426
H7	1.791	-1.727	0.296
C8	0.484	0.014	0.364
H9	0.390	0.007	1.465
C10	-0.717	-0.747	-0.225
H11	-0.564	-0.812	-1.308
H12	-0.729	-1.762	0.189
C13	-2.055	-0.042	0.067
H14	-2.900	-0.644	-0.278
H15	-2.090	0.919	-0.454
H16	-2.175	0.131	1.144

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0230	1.0241	2.4361	2.6093	2.7312	3.3978	1.4808	2.1704	2.4502	2.6698	3.3970	2.9403	3.9606	2.6462	3.2525
H2	1.0230		1.6740	3.3510	3.6004	3.6289	4.2225	2.0970	2.4524	2.7694	3.1392	3.7532	2.6903	3.7321	2.1862	2.8353
H3	1.0241	1.6740		2.5598	2.7486	2.4323	3.6124	2.0920	2.5913	3.3531	3.5360	4.1980	3.9397	4.9754	3.6339	4.1424
C4	2.4361	3.3510	2.5598		1.0943	1.0959	1.0943	1.5351	2.1635	2.5203	2.6867	2.7539	3.9037	4.7022	4.2236	4.2180
H5	2.6093	3.6004	2.7486	1.0943		1.7807	1.7869	2.1479	3.0586	2.7634	2.4738	3.1403	4.1677	4.8698	4.3311	4.7197
H6	2.7312	3.6289	2.4323	1.0959	1.7807		1.7775	2.1817	2.5002	3.4819	3.7119	3.7442	4.7266	5.6203	4.9508	4.8935
H7	3.3978	4.2225	3.6124	1.0943	1.7869	1.7775		2.1777	2.5175	2.7423	2.9926	2.5222	4.2049	4.8488	4.7569	4.4605
C8	1.4808	2.0970	2.0920	1.5351	2.1479	2.1817	2.1777		1.1052	1.5388	2.1390	2.1578	2.5566	3.5069	2.8488	2.7730
H9	2.1704	2.4524	2.5913	2.1635	3.0586	2.5002	2.5175	1.1052		2.1563	3.0446	2.4514	2.8160	3.7795	3.2656	2.5871
C10	2.4502	2.7694	3.3531	2.5203	2.7634	3.4819	2.7423	1.5388	2.1563		1.0955	1.0967	1.5405	2.1867	2.1716	2.1840
H11	2.6698	3.1392	3.5360	2.6867	2.4738	3.7119	2.9926	2.1390	3.0446	1.0955		1.7812	2.1696	2.5591	2.4609	3.0812
H12	3.3970	3.7532	4.1980	2.7539	3.1403	3.7442	2.5222	2.1578	2.4514	1.0967	1.7812		2.1757	2.4870	3.0758	2.5665
C13	2.9403	2.6903	3.9397	3.9037	4.1677	4.7266	4.2049	2.5566	2.8160	1.5405	2.1696	2.1757		1.0941	1.0942	1.0966
H14	3.9606	3.7321	4.9754	4.7022	4.8698	5.6203	4.8488	3.5069	3.7795	2.1867	2.5591	2.4870	1.0941		1.7699	1.7741
H15	2.6462	2.1862	3.6339	4.2236	4.3311	4.9508	4.7569	2.8488	3.2656	2.1716	2.4609	3.0758	1.0942	1.7699		1.7837
H16	3.2525	2.8353	4.1424	4.2180	4.7197	4.8935	4.4605	2.7730	2.5871	2.1840	3.0812	2.5665	1.0966	1.7741	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	107.744	N1	C8	H9	113.335
N1	C8	C10	108.463	H2	N1	H3	109.724
H2	N1	C8	112.475	H3	N1	C8	111.972
C4	C8	H9	108.968	C4	C8	C10	110.153
H5	C4	H6	108.789	H5	C4	H7	109.468
H5	C4	C8	108.389	H6	C4	H7	108.504
H6	C4	C8	110.939	H7	C4	C8	110.721
C8	C10	H11	107.385	C8	C10	H12	108.758
C8	C10	C13	112.251	H9	C8	C10	108.166
C10	C13	H14	111.070	C10	C13	H15	109.866
C10	C13	H16	110.698	H11	C10	H12	108.681
H11	C10	C13	109.627	H12	C10	C13	110.041
H14	C13	H15	107.961	H14	C13	H16	108.161
H15	C13	H16	109.010

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

using model chemistry: M06-2X/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	-0.681
2	H	0.274
3	H	0.271
4	C	-0.546
5	H	0.209
6	H	0.184
7	H	0.192
8	C	-0.104
9	H	0.169
10	C	-0.355
11	H	0.207
12	H	0.183
13	C	-0.585
14	H	0.199
15	H	0.199
16	H	0.185

	x	y	z	Total
	0.240	0.346	1.211	1.282
CHELPG
AIM
ESP

	x	y	z
x	7.828	0.032	-0.046
y	0.032	6.989	-0.085
z	-0.046	-0.085	5.987

<r²>	149.777
(<r²>)^1/2	12.238

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

using model chemistry: M06-2X/3-21G*

States and conformations

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