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	hartrees
Energy at 0K	-213.680945
Energy at 298.15K	-213.693402
Nuclear repulsion energy	192.040791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3436	3418	1.62
2	A	3364	3346	4.23
3	A	3034	3017	38.82
4	A	3021	3004	43.00
5	A	3016	3000	47.51
6	A	3015	2998	26.68
7	A	2981	2965	10.66
8	A	2956	2939	27.19
9	A	2953	2937	38.47
10	A	2945	2929	18.04
11	A	2817	2801	76.43
12	A	1616	1607	26.99
13	A	1473	1465	4.48
14	A	1464	1456	2.09
15	A	1462	1454	2.11
16	A	1454	1446	1.79
17	A	1437	1429	0.27
18	A	1371	1364	3.72
19	A	1370	1363	5.10
20	A	1366	1358	0.63
21	A	1342	1335	15.80
22	A	1301	1294	8.62
23	A	1265	1258	2.05
24	A	1230	1223	0.30
25	A	1157	1150	1.95
26	A	1122	1116	7.04
27	A	1023	1018	1.89
28	A	993	988	4.04
29	A	990	984	5.10
30	A	957	952	1.27
31	A	917	912	17.86
32	A	842	837	88.65
33	A	788	783	2.53
34	A	741	737	3.19
35	A	463	461	6.33
36	A	436	434	4.42
37	A	361	359	0.89
38	A	277	276	29.48
39	A	245	243	0.09
40	A	217	216	4.74
41	A	215	214	9.07
42	A	97	96	1.62

Atom	x (Å)	y (Å)	z (Å)
N1	0.588	1.393	-0.244
H2	-0.197	1.960	0.093
H3	1.427	1.849	0.129
C4	1.789	-0.736	-0.003
H5	1.944	-0.779	-1.092
H6	2.667	-0.238	0.444
H7	1.753	-1.764	0.389
C8	0.491	0.025	0.328
H9	0.374	0.035	1.436
C10	-0.745	-0.698	-0.259
H11	-0.633	-0.741	-1.357
H12	-0.739	-1.739	0.107
C13	-2.095	-0.043	0.099
H14	-2.938	-0.638	-0.287
H15	-2.187	0.966	-0.335
H16	-2.223	0.044	1.192

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0249	1.0257	2.4562	2.6968	2.7307	3.4244	1.4858	2.1712	2.4792	2.6980	3.4195	3.0621	4.0687	2.8091	3.4324
H2	1.0249		1.6276	3.3493	3.6721	3.6266	4.2138	2.0664	2.4154	2.7361	3.0960	3.7384	2.7594	3.7955	2.2658	2.9971
H3	1.0257	1.6276		2.6137	2.9437	2.4484	3.6376	2.0600	2.4716	3.3697	3.6275	4.1916	3.9982	5.0408	3.7494	4.2084
C4	2.4562	3.3493	2.6137		1.1016	1.1030	1.1011	1.5408	2.1603	2.5475	2.7750	2.7223	3.9471	4.7367	4.3381	4.2582
H5	2.6968	3.6721	2.9437	1.1016		1.7820	1.7897	2.1850	3.0854	2.8159	2.5903	3.0916	4.2748	4.9496	4.5476	4.8223
H6	2.7307	3.6266	2.4484	1.1030	1.7820		1.7793	2.1948	2.5128	3.5135	3.7924	3.7370	4.7784	5.6661	5.0614	4.9546
H7	3.4244	4.2138	3.6376	1.1011	1.7897	1.7793		2.1906	2.4971	2.7926	3.1287	2.5082	4.2258	4.8715	4.8482	4.4411
C8	1.4858	2.0664	2.0600	1.5408	2.1850	2.1948	2.1906		1.1146	1.5474	2.1651	2.1620	2.5971	3.5459	2.9150	2.8481
H9	2.1712	2.4154	2.4716	2.1603	3.0854	2.5128	2.4971	1.1146		2.1599	3.0689	2.4809	2.8095	3.7938	3.2507	2.6089
C10	2.4792	2.7361	3.3697	2.5475	2.8159	3.5135	2.7926	1.5474	2.1599		1.1039	1.1041	1.5430	2.1940	2.2030	2.2000
H11	2.6980	3.0960	3.6275	2.7750	2.5903	3.7924	3.1287	2.1651	3.0689	1.1039		1.7749	2.1783	2.5434	2.5242	3.1045
H12	3.4195	3.7384	4.1916	2.7223	3.0916	3.7370	2.5082	2.1620	2.4809	1.1041	1.7749		2.1720	2.4907	3.1000	2.5609
C13	3.0621	2.7594	3.9982	3.9471	4.2748	4.7784	4.2258	2.5971	2.8095	1.5430	2.1783	2.1720		1.1014	1.1020	1.1034
H14	4.0687	3.7955	5.0408	4.7367	4.9496	5.6661	4.8715	3.5459	3.7938	2.1940	2.5434	2.4907	1.1014		1.7712	1.7779
H15	2.8091	2.2658	3.7494	4.3381	4.5476	5.0614	4.8482	2.9150	3.2507	2.2030	2.5242	3.1000	1.1020	1.7712		1.7840
H16	3.4324	2.9971	4.2084	4.2582	4.8223	4.9546	4.4411	2.8481	2.6089	2.2000	3.1045	2.5609	1.1034	1.7779	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.483	N1	C8	H9	112.437
N1	C8	C10	109.623	H2	N1	H3	105.067
H2	N1	C8	109.412	H3	N1	C8	108.835
C4	C8	H9	107.807	C4	C8	C10	111.156
H5	C4	H6	107.855	H5	C4	H7	108.677
H5	C4	C8	110.455	H6	C4	H7	107.657
H6	C4	C8	111.147	H7	C4	C8	110.933
C8	C10	H11	108.329	C8	C10	H12	108.084
C8	C10	C13	114.357	H9	C8	C10	107.346
C10	C13	H14	111.031	C10	C13	H15	111.716
C10	C13	H16	111.391	H11	C10	H12	107.004
H11	C10	C13	109.653	H12	C10	C13	109.152
H14	C13	H15	107.006	H14	C13	H16	107.493
H15	C13	H16	107.989

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

using model chemistry: BLYP/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	-0.468
2	H	0.204
3	H	0.201
4	C	-0.341
5	H	0.108
6	H	0.087
7	H	0.095
8	C	0.086
9	H	0.030
10	C	-0.093
11	H	0.083
12	H	0.070
13	C	-0.359
14	H	0.098
15	H	0.104
16	H	0.095

	x	y	z	Total
	-0.024	0.160	1.088	1.100
CHELPG
AIM
ESP

	x	y	z
x	9.186	0.004	0.037
y	0.004	8.110	0.024
z	0.037	0.024	7.010

<r²>	153.579
(<r²>)^1/2	12.393

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

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

States and conformations

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