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	hartrees
Energy at 0K	-211.186029
Energy at 298.15K	-211.198246
Nuclear repulsion energy	189.888891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3648	3255	19.23
2	A	3488	3113	1.86
3	A	3480	3106	4.04
4	A	3476	3102	5.08
5	A	3476	3102	0.97
6	A	3465	3092	17.70
7	A	3448	3077	1.44
8	A	3341	2982	3.68
9	A	3310	2954	2.17
10	A	3309	2953	2.29
11	A	3271	2919	19.76
12	A	1854	1655	4.35
13	A	1698	1515	3.20
14	A	1691	1509	2.94
15	A	1687	1505	2.39
16	A	1681	1500	1.87
17	A	1659	1481	0.17
18	A	1577	1407	0.14
19	A	1574	1404	1.52
20	A	1553	1386	1.09
21	A	1493	1332	18.69
22	A	1454	1298	10.39
23	A	1402	1251	1.93
24	A	1376	1228	1.16
25	A	1293	1154	3.51
26	A	1239	1106	8.11
27	A	1153	1029	1.38
28	A	1129	1007	11.36
29	A	1105	986	4.33
30	A	1068	953	4.36
31	A	1045	933	21.66
32	A	959	855	27.98
33	A	878	784	0.80
34	A	818	730	0.31
35	A	479	428	5.19
36	A	436	389	5.86
37	A	368	328	0.76
38	A	273	243	43.04
39	A	256	228	3.26
40	A	215	192	7.36
41	A	205	183	0.90
42	A	81	72	2.39

Atom	x (Å)	y (Å)	z (Å)
N1	0.625	1.422	-0.277
H2	-0.193	1.968	0.126
H3	1.445	1.853	0.246
C4	1.795	-0.771	0.011
H5	1.947	-0.829	-1.077
H6	2.669	-0.273	0.459
H7	1.731	-1.792	0.416
C8	0.490	0.025	0.327
H9	0.361	0.059	1.434
C10	-0.762	-0.692	-0.287
H11	-0.664	-0.687	-1.386
H12	-0.756	-1.745	0.045
C13	-2.115	-0.040	0.119
H14	-2.955	-0.624	-0.286
H15	-2.195	0.985	-0.273
H16	-2.218	-0.004	1.215

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0624	1.0631	2.5020	2.7311	2.7553	3.4690	1.5282	2.2036	2.5284	2.7094	3.4700	3.1303	4.1232	2.8534	3.5132
H2	1.0624		1.6460	3.3859	3.7218	3.6499	4.2333	2.0694	2.3797	2.7513	3.0913	3.7561	2.7790	3.8098	2.2653	3.0290
H3	1.0631	1.6460		2.6574	3.0328	2.4624	3.6602	2.0638	2.4095	3.4101	3.6824	4.2223	4.0332	5.0767	3.7772	4.2196
C4	2.5020	3.3859	2.6574		1.1001	1.1012	1.1007	1.5605	2.1842	2.5748	2.8292	2.7303	3.9785	4.7609	4.3681	4.2596
H5	2.7311	3.7218	3.0328	1.1001		1.7859	1.7900	2.1967	3.1005	2.8247	2.6332	3.0662	4.3073	4.9695	4.5930	4.8257
H6	2.7553	3.6499	2.4624	1.1012	1.7859		1.7859	2.2027	2.5274	3.5355	3.8319	3.7504	4.8011	5.6835	5.0767	4.9527
H7	3.4690	4.2333	3.6602	1.1007	1.7900	1.7859		2.2017	2.5175	2.8135	3.1946	2.5143	4.2361	4.8796	4.8577	4.4080
C8	1.5282	2.0694	2.0638	1.5605	2.1967	2.2027	2.2017		1.1150	1.5682	2.1855	2.1829	2.6140	3.5589	2.9142	2.8505
H9	2.2036	2.3797	2.4095	2.1842	3.1005	2.5274	2.5175	1.1150		2.1885	3.0927	2.5364	2.8052	3.7977	3.2103	2.5897
C10	2.5284	2.7513	3.4101	2.5748	2.8247	3.5355	2.8135	1.5682	2.1885		1.1033	1.1041	1.5562	2.1942	2.2064	2.2031
H11	2.7094	3.0913	3.6824	2.8292	2.6332	3.8319	3.1946	2.1855	3.0927	1.1033		1.7822	2.1886	2.5420	2.5258	3.1065
H12	3.4700	3.7561	4.2223	2.7303	3.0662	3.7504	2.5143	2.1829	2.5364	1.1041	1.7822		2.1819	2.4904	3.1027	2.5577
C13	3.1303	2.7790	4.0332	3.9785	4.3073	4.8011	4.2361	2.6140	2.8052	1.5562	2.1886	2.1819		1.1008	1.1003	1.1012
H14	4.1232	3.8098	5.0767	4.7609	4.9695	5.6835	4.8796	3.5589	3.7977	2.1942	2.5420	2.4904	1.1008		1.7798	1.7834
H15	2.8534	2.2653	3.7772	4.3681	4.5930	5.0767	4.8577	2.9142	3.2103	2.2064	2.5258	3.1027	1.1003	1.7798		1.7866
H16	3.5132	3.0290	4.2196	4.2596	4.8257	4.9527	4.4080	2.8505	2.5897	2.2031	3.1065	2.5577	1.1012	1.7834	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.201	N1	C8	H9	112.008
N1	C8	C10	109.475	H2	N1	H3	101.503
H2	N1	C8	104.591	H3	N1	C8	104.137
C4	C8	H9	108.294	C4	C8	C10	110.762
H5	C4	H6	108.446	H5	C4	H7	108.848
H5	C4	C8	110.105	H6	C4	H7	108.406
H6	C4	C8	110.513	H7	C4	C8	110.466
C8	C10	H11	108.531	C8	C10	H12	108.291
C8	C10	C13	113.568	H9	C8	C10	108.111
C10	C13	H14	110.166	C10	C13	H15	111.149
C10	C13	H16	110.839	H11	C10	H12	107.683
H11	C10	C13	109.583	H12	C10	C13	109.016
H14	C13	H15	107.914	H14	C13	H16	108.176
H15	C13	H16	108.492

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

using model chemistry: B3LYP/STO-3G

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	-0.367
2	H	0.143
3	H	0.142
4	C	-0.220
5	H	0.081
6	H	0.069
7	H	0.072
8	C	0.017
9	H	0.052
10	C	-0.129
11	H	0.078
12	H	0.068
13	C	-0.220
14	H	0.074
15	H	0.072
16	H	0.068

	x	y	z	Total
	-0.135	-0.077	1.542	1.550
CHELPG
AIM
ESP

	x	y	z
x	4.534	0.028	0.066
y	0.028	4.175	0.052
z	0.066	0.052	3.310

<r²>	154.824
(<r²>)^1/2	12.443

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

using model chemistry: B3LYP/STO-3G

States and conformations

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