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	hartrees
Energy at 0K	-212.494344
Energy at 298.15K	-212.506777
Nuclear repulsion energy	191.258284

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3331	3313	7.74
2	A	3240	3222	14.05
3	A	3051	3034	40.24
4	A	3035	3018	45.99
5	A	3028	3011	46.10
6	A	3024	3008	22.44
7	A	3007	2991	1.74
8	A	2970	2953	29.24
9	A	2966	2950	19.37
10	A	2965	2948	26.13
11	A	2820	2804	87.34
12	A	1669	1660	20.37
13	A	1541	1532	8.39
14	A	1534	1525	3.17
15	A	1528	1520	3.37
16	A	1520	1512	4.38
17	A	1497	1489	1.65
18	A	1416	1408	1.33
19	A	1412	1405	11.97
20	A	1379	1372	4.30
21	A	1370	1363	17.73
22	A	1335	1328	4.28
23	A	1298	1291	4.73
24	A	1253	1246	0.14
25	A	1177	1171	1.72
26	A	1126	1119	0.41
27	A	1034	1029	6.58
28	A	1002	996	7.61
29	A	991	986	2.00
30	A	983	978	0.70
31	A	903	898	6.49
32	A	810	805	11.42
33	A	764	760	36.02
34	A	703	699	99.52
35	A	461	458	7.79
36	A	437	435	7.28
37	A	363	361	0.42
38	A	272	270	31.93
39	A	252	250	0.39
40	A	228	227	4.00
41	A	208	207	27.49
42	A	79	78	6.60

Atom	x (Å)	y (Å)	z (Å)
N1	0.579	1.397	-0.235
H2	-0.219	1.977	0.083
H3	1.451	1.860	0.087
C4	1.798	-0.733	-0.010
H5	1.926	-0.720	-1.104
H6	2.672	-0.241	0.453
H7	1.760	-1.776	0.345
C8	0.489	0.016	0.352
H9	0.371	0.004	1.462
C10	-0.742	-0.708	-0.266
H11	-0.608	-0.707	-1.361
H12	-0.743	-1.755	0.087
C13	-2.100	-0.041	0.097
H14	-2.942	-0.624	-0.312
H15	-2.161	0.976	-0.325
H16	-2.226	0.021	1.193

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0368	1.0383	2.4644	2.6550	2.7452	3.4350	1.5033	2.2058	2.4853	2.6656	3.4333	3.0591	4.0610	2.7735	3.4357
H2	1.0368		1.6736	3.3796	3.6447	3.6625	4.2511	2.1022	2.4785	2.7579	3.0733	3.7690	2.7594	3.7870	2.2228	3.0149
H3	1.0383	1.6736		2.6185	2.8811	2.4580	3.6589	2.0968	2.5506	3.3954	3.5957	4.2290	4.0282	5.0627	3.7409	4.2577
C4	2.4644	3.3796	2.6185		1.1017	1.1046	1.1024	1.5508	2.1786	2.5529	2.7599	2.7403	3.9605	4.7510	4.3232	4.2669
H5	2.6550	3.6447	2.8811	1.1017		1.7911	1.8008	2.1741	3.0867	2.7966	2.5476	3.1006	4.2563	4.9333	4.4926	4.8025
H6	2.7452	3.6625	2.4580	1.1046	1.7911		1.7891	2.2002	2.5249	3.5200	3.7773	3.7534	4.7897	5.6790	5.0438	4.9606
H7	3.4350	4.2511	3.6589	1.1024	1.8008	1.7891		2.1970	2.5192	2.7881	3.1083	2.5160	4.2393	4.8854	4.8365	4.4534
C8	1.5033	2.1022	2.0968	1.5508	2.1741	2.2002	2.1970		1.1163	1.5564	2.1596	2.1740	2.6026	3.5533	2.8985	2.8424
H9	2.2058	2.4785	2.5506	2.1786	3.0867	2.5249	2.5192	1.1163		2.1753	3.0717	2.4952	2.8232	3.8102	3.2475	2.6107
C10	2.4853	2.7579	3.3954	2.5529	2.7966	3.5200	2.7881	1.5564	2.1753		1.1031	1.1051	1.5561	2.2023	2.2024	2.2049
H11	2.6656	3.0733	3.5957	2.7599	2.5476	3.7773	3.1083	2.1596	3.0717	1.1031		1.7923	2.1901	2.5602	2.5131	3.1096
H12	3.4333	3.7690	4.2290	2.7403	3.1006	3.7534	2.5160	2.1740	2.4952	1.1051	1.7923		2.1864	2.5049	3.1044	2.5643
C13	3.0591	2.7594	4.0282	3.9605	4.2563	4.7897	4.2393	2.6026	2.8232	1.5561	2.1901	2.1864		1.1029	1.1028	1.1045
H14	4.0610	3.7870	5.0627	4.7510	4.9333	5.6790	4.8854	3.5533	3.8102	2.2023	2.5602	2.5049	1.1029		1.7808	1.7869
H15	2.7735	2.2228	3.7409	4.3232	4.4926	5.0438	4.8365	2.8985	3.2475	2.2024	2.5131	3.1044	1.1028	1.7808		1.7947
H16	3.4357	3.0149	4.2577	4.2669	4.8025	4.9606	4.4534	2.8424	2.6107	2.2049	3.1096	2.5643	1.1045	1.7869	1.7947

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	107.581	N1	C8	H9	113.896
N1	C8	C10	108.622	H2	N1	H3	107.510
H2	N1	C8	110.359	H3	N1	C8	109.821
C4	C8	H9	108.443	C4	C8	C10	110.486
H5	C4	H6	108.551	H5	C4	H7	109.580
H5	C4	C8	108.919	H6	C4	H7	108.315
H6	C4	C8	110.780	H7	C4	C8	110.662
C8	C10	H11	107.357	C8	C10	H12	108.338
C8	C10	C13	113.475	H9	C8	C10	107.817
C10	C13	H14	110.679	C10	C13	H15	110.696
C10	C13	H16	110.791	H11	C10	H12	108.517
H11	C10	C13	109.717	H12	C10	C13	109.311
H14	C13	H15	107.678	H14	C13	H16	108.096
H15	C13	H16	108.799

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

using model chemistry: BLYP/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	-0.601
2	H	0.246
3	H	0.241
4	C	-0.498
5	H	0.189
6	H	0.162
7	H	0.169
8	C	-0.071
9	H	0.139
10	C	-0.311
11	H	0.184
12	H	0.162
13	C	-0.531
14	H	0.177
15	H	0.175
16	H	0.168

	x	y	z	Total
	0.039	0.335	1.251	1.296
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	154.005
(<r²>)^1/2	12.410

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

using model chemistry: BLYP/3-21G

States and conformations

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