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	hartrees
Energy at 0K	-213.822347
Energy at 298.15K	-213.834973
Nuclear repulsion energy	193.558067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3564	3439	0.14
2	A	3489	3367	1.27
3	A	3112	3003	37.00
4	A	3101	2992	38.89
5	A	3095	2987	43.72
6	A	3094	2986	27.20
7	A	3061	2954	9.54
8	A	3030	2924	29.71
9	A	3027	2921	33.10
10	A	3023	2917	14.77
11	A	2905	2804	72.11
12	A	1658	1600	33.54
13	A	1510	1457	5.48
14	A	1501	1448	1.94
15	A	1498	1446	3.35
16	A	1491	1439	2.16
17	A	1476	1424	0.29
18	A	1417	1368	5.22
19	A	1408	1358	7.10
20	A	1407	1357	2.45
21	A	1385	1337	14.62
22	A	1338	1291	6.12
23	A	1300	1254	1.88
24	A	1261	1217	0.53
25	A	1193	1152	1.71
26	A	1162	1121	9.76
27	A	1061	1024	1.86
28	A	1026	990	3.08
29	A	1017	981	4.91
30	A	982	948	2.11
31	A	943	910	11.55
32	A	868	838	102.32
33	A	811	783	3.62
34	A	766	740	2.23
35	A	477	460	6.59
36	A	450	434	4.80
37	A	371	358	0.91
38	A	287	277	29.76
39	A	254	245	0.05
40	A	224	216	0.49
41	A	221	213	14.94
42	A	101	97	1.59

Atom	x (Å)	y (Å)	z (Å)
N1	0.577	1.381	-0.238
H2	-0.203	1.946	0.085
H3	1.414	1.839	0.112
C4	1.777	-0.726	-0.005
H5	1.925	-0.771	-1.089
H6	2.649	-0.228	0.433
H7	1.746	-1.748	0.386
C8	0.487	0.026	0.326
H9	0.375	0.037	1.427
C10	-0.737	-0.697	-0.252
H11	-0.623	-0.751	-1.342
H12	-0.732	-1.729	0.122
C13	-2.077	-0.042	0.095
H14	-2.915	-0.638	-0.280
H15	-2.168	0.954	-0.350
H16	-2.204	0.058	1.179

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0154	1.0162	2.4364	2.6776	2.7084	3.3980	1.4704	2.1494	2.4592	2.6838	3.3936	3.0303	4.0341	2.7800	3.3900
H2	1.0154		1.6203	3.3268	3.6443	3.6030	4.1869	2.0540	2.4036	2.7174	3.0790	3.7126	2.7322	3.7636	2.2433	2.9602
H3	1.0162	1.6203		2.5940	2.9181	2.4300	3.6130	2.0473	2.4609	3.3458	3.6015	4.1641	3.9659	5.0031	3.7181	4.1710
C4	2.4364	3.3268	2.5940		1.0948	1.0961	1.0943	1.5294	2.1449	2.5267	2.7477	2.7055	3.9161	4.7012	4.3019	4.2269
H5	2.6776	3.6443	2.9181	1.0948		1.7712	1.7786	2.1685	3.0636	2.7913	2.5605	3.0732	4.2366	4.9087	4.5021	4.7830
H6	2.7084	3.6030	2.4300	1.0961	1.7712		1.7686	2.1795	2.4963	3.4871	3.7597	3.7132	4.7426	5.6252	5.0217	4.9186
H7	3.3980	4.1869	3.6130	1.0943	1.7786	1.7686		2.1759	2.4800	2.7709	3.0976	2.4928	4.1968	4.8377	4.8127	4.4150
C8	1.4704	2.0540	2.0473	1.5294	2.1685	2.1795	2.1759		1.1070	1.5355	2.1491	2.1472	2.5762	3.5195	2.8930	2.8235
H9	2.1494	2.4036	2.4609	2.1449	3.0636	2.4963	2.4800	1.1070		2.1440	3.0471	2.4599	2.7920	3.7679	3.2350	2.5906
C10	2.4592	2.7174	3.3458	2.5267	2.7913	3.4871	2.7709	1.5355	2.1440		1.0970	1.0971	1.5317	2.1790	2.1873	2.1844
H11	2.6838	3.0790	3.6015	2.7477	2.5605	3.7597	3.0976	2.1491	3.0471	1.0970		1.7637	2.1635	2.5283	2.5050	3.0837
H12	3.3936	3.7126	4.1641	2.7055	3.0732	3.7132	2.4928	2.1472	2.4599	1.0971	1.7637		2.1575	2.4730	3.0793	2.5453
C13	3.0303	2.7322	3.9659	3.9161	4.2366	4.7426	4.1968	2.5762	2.7920	1.5317	2.1635	2.1575		1.0944	1.0950	1.0965
H14	4.0341	3.7636	5.0031	4.7012	4.9087	5.6252	4.8377	3.5195	3.7679	2.1790	2.5283	2.4730	1.0944		1.7603	1.7671
H15	2.7800	2.2433	3.7181	4.3019	4.5021	5.0217	4.8127	2.8930	3.2350	2.1873	2.5050	3.0793	1.0950	1.7603		1.7731
H16	3.3900	2.9602	4.1710	4.2269	4.7830	4.9186	4.4150	2.8235	2.5906	2.1844	3.0837	2.5453	1.0965	1.7671	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.601	N1	C8	H9	112.243
N1	C8	C10	109.774	H2	N1	H3	105.787
H2	N1	C8	110.086	H3	N1	C8	109.480
C4	C8	H9	107.821	C4	C8	C10	111.054
H5	C4	H6	107.884	H5	C4	H7	108.674
H5	C4	C8	110.352	H6	C4	H7	107.695
H6	C4	C8	111.152	H7	C4	C8	110.971
C8	C10	H11	108.299	C8	C10	H12	108.146
C8	C10	C13	114.267	H9	C8	C10	107.350
C10	C13	H14	111.047	C10	C13	H15	111.676
C10	C13	H16	111.354	H11	C10	H12	106.996
H11	C10	C13	109.676	H12	C10	C13	109.199
H14	C13	H15	107.027	H14	C13	H16	107.517
H15	C13	H16	108.009

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

using model chemistry: B3LYP/6-31G(2df,p)

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	-0.517
2	H	0.223
3	H	0.220
4	C	-0.378
5	H	0.123
6	H	0.102
7	H	0.110
8	C	0.068
9	H	0.049
10	C	-0.132
11	H	0.100
12	H	0.088
13	C	-0.397
14	H	0.114
15	H	0.118
16	H	0.110

	x	y	z	Total
	-0.015	0.167	1.104	1.117
CHELPG
AIM
ESP

	x	y	z
x	8.835	0.002	0.029
y	0.002	7.841	0.009
z	0.029	0.009	6.837

<r²>	151.320
(<r²>)^1/2	12.301

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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