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	hartrees
Energy at 0K	-213.819164
Energy at 298.15K	-213.831826
Nuclear repulsion energy	193.437268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3569	3429	0.78
2	A	3487	3351	2.69
3	A	3124	3001	38.65
4	A	3112	2990	42.59
5	A	3106	2984	51.41
6	A	3105	2983	26.12
7	A	3074	2953	9.81
8	A	3039	2920	30.38
9	A	3036	2917	35.42
10	A	3032	2914	16.39
11	A	2912	2798	80.32
12	A	1668	1602	34.91
13	A	1524	1464	6.14
14	A	1515	1456	2.07
15	A	1512	1453	3.74
16	A	1506	1447	2.32
17	A	1491	1432	0.32
18	A	1430	1374	6.08
19	A	1422	1366	4.14
20	A	1419	1364	6.71
21	A	1395	1341	15.80
22	A	1344	1291	6.05
23	A	1307	1256	1.72
24	A	1264	1215	0.42
25	A	1198	1151	1.60
26	A	1166	1121	10.13
27	A	1063	1022	2.26
28	A	1029	988	3.12
29	A	1021	981	4.99
30	A	988	949	2.92
31	A	944	907	10.50
32	A	871	837	112.00
33	A	815	783	5.23
34	A	770	740	2.20
35	A	480	461	7.77
36	A	455	437	5.15
37	A	374	360	0.83
38	A	295	283	38.00
39	A	257	247	0.04
40	A	231	222	5.26
41	A	225	216	11.14
42	A	102	98	1.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.576	1.382	-0.238
H2	-0.208	1.944	0.085
H3	1.412	1.843	0.116
C4	1.779	-0.725	-0.007
H5	1.922	-0.770	-1.092
H6	2.653	-0.225	0.427
H7	1.752	-1.747	0.385
C8	0.489	0.026	0.328
H9	0.379	0.036	1.430
C10	-0.737	-0.699	-0.249
H11	-0.621	-0.756	-1.338
H12	-0.734	-1.729	0.130
C13	-2.079	-0.042	0.093
H14	-2.916	-0.641	-0.280
H15	-2.170	0.951	-0.360
H16	-2.208	0.065	1.177

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0172	1.0180	2.4374	2.6775	2.7092	3.3998	1.4716	2.1524	2.4605	2.6857	3.3956	3.0309	4.0359	2.7819	3.3888
H2	1.0172		1.6229	3.3291	3.6448	3.6067	4.1897	2.0552	2.4075	2.7162	3.0801	3.7113	2.7290	3.7620	2.2435	2.9534
H3	1.0180	1.6229		2.5973	2.9231	2.4323	3.6159	2.0489	2.4618	3.3486	3.6056	4.1673	3.9675	5.0058	3.7214	4.1698
C4	2.4374	3.3291	2.5973		1.0949	1.0963	1.0946	1.5302	2.1459	2.5286	2.7448	2.7102	3.9199	4.7042	4.3048	4.2338
H5	2.6775	3.6448	2.9231	1.0949		1.7717	1.7790	2.1682	3.0640	2.7908	2.5548	3.0770	4.2358	4.9073	4.4989	4.7852
H6	2.7092	3.6067	2.4323	1.0963	1.7717		1.7687	2.1809	2.4989	3.4895	3.7574	3.7180	4.7476	5.6293	5.0263	4.9269
H7	3.3998	4.1897	3.6159	1.0946	1.7790	1.7687		2.1773	2.4805	2.7743	3.0954	2.4992	4.2035	4.8430	4.8180	4.4260
C8	1.4716	2.0552	2.0489	1.5302	2.1682	2.1809	2.1773		1.1078	1.5368	2.1489	2.1485	2.5798	3.5226	2.8979	2.8276
H9	2.1524	2.4075	2.4618	2.1459	3.0640	2.4989	2.4805	1.1078		2.1455	3.0476	2.4585	2.7994	3.7735	3.2461	2.5994
C10	2.4605	2.7162	3.3486	2.5286	2.7908	3.4895	2.7743	1.5368	2.1455		1.0972	1.0976	1.5324	2.1796	2.1879	2.1857
H11	2.6857	3.0801	3.6056	2.7448	2.5548	3.7574	3.0954	2.1489	3.0476	1.0972		1.7646	2.1642	2.5299	2.5042	3.0849
H12	3.3956	3.7113	4.1673	2.7102	3.0770	3.7180	2.4992	2.1485	2.4585	1.0976	1.7646		2.1581	2.4723	3.0799	2.5473
C13	3.0309	2.7290	3.9675	3.9199	4.2358	4.7476	4.2035	2.5798	2.7994	1.5324	2.1642	2.1581		1.0946	1.0952	1.0968
H14	4.0359	3.7620	5.0058	4.7042	4.9073	5.6293	4.8430	3.5226	3.7735	2.1796	2.5299	2.4723	1.0946		1.7604	1.7671
H15	2.7819	2.2435	3.7214	4.3048	4.4989	5.0263	4.8180	2.8979	3.2461	2.1879	2.5042	3.0799	1.0952	1.7604		1.7738
H16	3.3888	2.9534	4.1698	4.2338	4.7852	4.9269	4.4260	2.8276	2.5994	2.1857	3.0849	2.5473	1.0968	1.7671	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.565	N1	C8	H9	112.353
N1	C8	C10	109.732	H2	N1	H3	105.768
H2	N1	C8	109.994	H3	N1	C8	109.416
C4	C8	H9	107.799	C4	C8	C10	111.067
H5	C4	H6	107.908	H5	C4	H7	108.691
H5	C4	C8	110.269	H6	C4	H7	107.663
H6	C4	C8	111.189	H7	C4	C8	111.010
C8	C10	H11	108.187	C8	C10	H12	108.132
C8	C10	C13	114.400	H9	C8	C10	107.329
C10	C13	H14	111.035	C10	C13	H15	111.664
C10	C13	H16	111.394	H11	C10	H12	107.032
H11	C10	C13	109.663	H12	C10	C13	109.165
H14	C13	H15	107.009	H14	C13	H16	107.482
H15	C13	H16	108.044

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

using model chemistry: B3LYP/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	-0.598
2	H	0.234
3	H	0.231
4	C	-0.310
5	H	0.116
6	H	0.090
7	H	0.098
8	C	0.063
9	H	0.062
10	C	-0.149
11	H	0.102
12	H	0.085
13	C	-0.332
14	H	0.104
15	H	0.106
16	H	0.098

	x	y	z	Total
	-0.022	0.196	1.218	1.234
CHELPG
AIM
ESP

	x	y	z
x	8.593	0.026	0.039
y	0.026	7.675	-0.014
z	0.039	-0.014	6.686

<r²>	151.504
(<r²>)^1/2	12.309

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

using model chemistry: B3LYP/6-31G**

States and conformations

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