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	hartrees
Energy at 0K	-213.797884
Energy at 298.15K	-213.810671
HF Energy	-213.797884
Nuclear repulsion energy	194.265949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3614	3457	0.02
2	A	3536	3382	0.89
3	A	3132	2996	40.83
4	A	3123	2987	40.17
5	A	3117	2981	34.82
6	A	3114	2978	48.71
7	A	3086	2952	7.51
8	A	3046	2914	39.68
9	A	3043	2910	13.00
10	A	3039	2907	36.13
11	A	2939	2811	76.28
12	A	1671	1598	45.85
13	A	1520	1454	9.18
14	A	1508	1442	9.52
15	A	1506	1441	2.41
16	A	1494	1429	4.21
17	A	1480	1415	1.52
18	A	1438	1375	6.00
19	A	1416	1354	14.15
20	A	1412	1350	8.82
21	A	1389	1328	10.45
22	A	1343	1284	1.28
23	A	1309	1252	1.29
24	A	1269	1214	0.56
25	A	1207	1155	2.45
26	A	1173	1122	10.20
27	A	1078	1031	1.52
28	A	1041	996	3.46
29	A	1023	979	5.14
30	A	997	954	3.86
31	A	953	911	8.60
32	A	874	836	108.55
33	A	824	788	9.52
34	A	778	744	1.74
35	A	487	466	6.85
36	A	461	441	6.09
37	A	383	366	0.50
38	A	307	293	29.89
39	A	260	249	4.41
40	A	242	232	9.61
41	A	231	221	9.30
42	A	110	105	2.75

Atom	x (Å)	y (Å)	z (Å)
N1	0.569	1.378	-0.236
H2	-0.205	1.943	0.096
H3	1.409	1.836	0.102
C4	1.773	-0.721	-0.010
H5	1.908	-0.760	-1.095
H6	2.645	-0.221	0.422
H7	1.747	-1.742	0.379
C8	0.487	0.025	0.327
H9	0.382	0.044	1.426
C10	-0.734	-0.704	-0.239
H11	-0.614	-0.778	-1.326
H12	-0.736	-1.726	0.156
C13	-2.070	-0.039	0.087
H14	-2.907	-0.653	-0.255
H15	-2.164	0.933	-0.404
H16	-2.186	0.108	1.166

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0142	1.0147	2.4307	2.6650	2.7022	3.3919	1.4677	2.1401	2.4566	2.6904	3.3901	3.0133	4.0262	2.7741	3.3420
H2	1.0142		1.6180	3.3198	3.6316	3.5936	4.1800	2.0515	2.3917	2.7198	3.0974	3.7072	2.7215	3.7630	2.2596	2.9040
H3	1.0147	1.6180		2.5857	2.9018	2.4215	3.6053	2.0447	2.4542	3.3412	3.6010	4.1585	3.9528	4.9954	3.7200	4.1284
C4	2.4307	3.3198	2.5857		1.0934	1.0945	1.0931	1.5247	2.1410	2.5178	2.7259	2.7076	3.9043	4.6871	4.2883	4.2122
H5	2.6650	3.6316	2.9018	1.0934		1.7706	1.7781	2.1579	3.0545	2.7777	2.5323	3.0800	4.2119	4.8890	4.4634	4.7562
H6	2.7022	3.5936	2.4215	1.0945	1.7706		1.7671	2.1744	2.4900	3.4774	3.7399	3.7103	4.7307	5.6102	5.0141	4.8989
H7	3.3919	4.1800	3.6053	1.0931	1.7781	1.7671		2.1716	2.4803	2.7601	3.0673	2.4930	4.1901	4.8221	4.8027	4.4172
C8	1.4677	2.0515	2.0447	1.5247	2.1579	2.1744	2.1716		1.1047	1.5311	2.1422	2.1426	2.5691	3.5098	2.8956	2.8025
H9	2.1401	2.3917	2.4542	2.1410	3.0545	2.4900	2.4803	1.1047		2.1403	3.0402	2.4485	2.7955	3.7593	3.2593	2.5819
C10	2.4566	2.7198	3.3412	2.5178	2.7777	3.4774	2.7601	1.5311	2.1403		1.0955	1.0958	1.5272	2.1736	2.1794	2.1774
H11	2.6904	3.0974	3.6010	2.7259	2.5323	3.7399	3.0673	2.1422	3.0402	1.0955		1.7631	2.1593	2.5343	2.4863	3.0766
H12	3.3901	3.7072	4.1585	2.7076	3.0800	3.7103	2.4930	2.1426	2.4485	1.0958	1.7631		2.1515	2.4568	3.0695	2.5465
C13	3.0133	2.7215	3.9528	3.9043	4.2119	4.7307	4.1901	2.5691	2.7955	1.5272	2.1593	2.1515		1.0926	1.0932	1.0952
H14	4.0262	3.7630	4.9954	4.6871	4.8890	5.6102	4.8221	3.5098	3.7593	2.1736	2.5343	2.4568	1.0926		1.7575	1.7658
H15	2.7741	2.2596	3.7200	4.2883	4.4634	5.0141	4.8027	2.8956	3.2593	2.1794	2.4863	3.0695	1.0932	1.7575		1.7735
H16	3.3420	2.9040	4.1284	4.2122	4.7562	4.8989	4.4172	2.8025	2.5819	2.1774	3.0766	2.5465	1.0952	1.7658	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.622	N1	C8	H9	111.818
N1	C8	C10	109.988	H2	N1	H3	105.777
H2	N1	C8	110.158	H3	N1	C8	109.553
C4	C8	H9	107.958	C4	C8	C10	110.963
H5	C4	H6	108.050	H5	C4	H7	108.822
H5	C4	C8	109.922	H6	C4	H7	107.761
H6	C4	C8	111.165	H7	C4	C8	111.027
C8	C10	H11	108.146	C8	C10	H12	108.162
C8	C10	C13	114.292	H9	C8	C10	107.486
C10	C13	H14	111.045	C10	C13	H15	111.473
C10	C13	H16	111.190	H11	C10	H12	107.141
H11	C10	C13	109.742	H12	C10	C13	109.111
H14	C13	H15	107.041	H14	C13	H16	107.632
H15	C13	H16	108.273

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

using model chemistry: wB97X-D/6-311G**

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	-0.458
2	H	0.194
3	H	0.194
4	C	-0.299
5	H	0.123
6	H	0.108
7	H	0.112
8	C	-0.108
9	H	0.102
10	C	-0.212
11	H	0.121
12	H	0.111
13	C	-0.339
14	H	0.123
15	H	0.117
16	H	0.110

	x	y	z	Total
	0.016	0.194	1.233	1.249
CHELPG
AIM
ESP

	x	y	z
x	9.181	-0.050	0.017
y	-0.050	8.122	0.029
z	0.017	0.029	7.283

<r²>	150.291
(<r²>)^1/2	12.259

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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