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	hartrees
Energy at 0K	-212.661739
Energy at 298.15K	-212.674286
Nuclear repulsion energy	195.328027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3539	3486	3.90
2	A	3442	3390	0.38
3	A	3070	3024	18.64
4	A	3065	3019	19.49
5	A	3055	3009	20.63
6	A	3047	3001	33.26
7	A	3014	2969	8.74
8	A	2971	2927	24.99
9	A	2968	2923	41.56
10	A	2963	2919	9.93
11	A	2827	2784	88.08
12	A	1581	1557	65.43
13	A	1442	1421	15.15
14	A	1431	1409	2.51
15	A	1428	1406	15.86
16	A	1419	1398	8.36
17	A	1401	1380	2.07
18	A	1373	1352	8.36
19	A	1341	1321	27.07
20	A	1338	1318	23.01
21	A	1319	1299	8.76
22	A	1267	1248	0.20
23	A	1241	1223	1.62
24	A	1202	1184	1.03
25	A	1176	1159	4.05
26	A	1126	1109	4.84
27	A	1070	1054	0.43
28	A	1020	1005	5.24
29	A	977	962	6.24
30	A	943	929	4.04
31	A	926	912	6.78
32	A	812	799	10.80
33	A	775	763	84.75
34	A	737	726	49.90
35	A	472	465	8.10
36	A	451	444	7.69
37	A	368	363	2.33
38	A	294	289	32.38
39	A	257	253	3.30
40	A	230	226	6.56
41	A	216	213	10.03
42	A	117	115	1.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.521	1.361	-0.222
H2	-0.303	1.908	0.044
H3	1.354	1.873	0.084
C4	1.771	-0.683	-0.017
H5	1.893	-0.712	-1.115
H6	2.648	-0.163	0.409
H7	1.773	-1.716	0.368
C8	0.484	0.023	0.331
H9	0.375	0.022	1.446
C10	-0.713	-0.718	-0.232
H11	-0.575	-0.797	-1.328
H12	-0.702	-1.748	0.173
C13	-2.033	-0.052	0.081
H14	-2.889	-0.651	-0.270
H15	-2.115	0.935	-0.410
H16	-2.158	0.097	1.170

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0244	1.0243	2.4046	2.6411	2.6921	3.3743	1.4486	2.1441	2.4176	2.6609	3.3642	2.9347	3.9599	2.6769	3.2731
H2	1.0244		1.6583	3.3193	3.6096	3.6240	4.1891	2.0626	2.4453	2.6718	3.0452	3.6797	2.6142	3.6517	2.1062	2.8258
H3	1.0243	1.6583		2.5909	2.8991	2.4341	3.6244	2.0591	2.4979	3.3290	3.5832	4.1644	3.8958	4.9498	3.6275	4.0825
C4	2.4046	3.3193	2.5909		1.1048	1.1047	1.1032	1.5090	2.1420	2.4937	2.6899	2.6995	3.8580	4.6675	4.2278	4.1782
H5	2.6411	3.6096	2.8991	1.1048		1.7872	1.7951	2.1486	3.0661	2.7514	2.4782	3.0765	4.1573	4.8565	4.3899	4.7207
H6	2.6921	3.6240	2.4341	1.1047	1.7872		1.7836	2.1739	2.5057	3.4663	3.7158	3.7134	4.6944	5.6002	4.9564	4.8730
H7	3.3743	4.1891	3.6244	1.1032	1.7951	1.7836		2.1651	2.4777	2.7447	3.0382	2.4820	4.1640	4.8241	4.7694	4.4025
C8	1.4486	2.0626	2.0591	1.5090	2.1486	2.1739	2.1651		1.1200	1.5157	2.1320	2.1369	2.5306	3.4918	2.8521	2.7727
H9	2.1441	2.4453	2.4979	2.1420	3.0661	2.5057	2.4777	1.1200		2.1317	3.0441	2.4313	2.7687	3.7483	3.2366	2.5486
C10	2.4176	2.6718	3.3290	2.4937	2.7514	3.4663	2.7447	1.5157	2.1317		1.1080	1.1068	1.5119	2.1776	2.1747	2.1721
H11	2.6609	3.0452	3.5832	2.6899	2.4782	3.7158	3.0382	2.1320	3.0441	1.1080		1.7818	2.1611	2.5490	2.4928	3.0900
H12	3.3642	3.6797	4.1644	2.6995	3.0765	3.7134	2.4820	2.1369	2.4313	1.1068	1.7818		2.1587	2.4868	3.0878	2.5534
C13	2.9347	2.6142	3.8958	3.8580	4.1573	4.6944	4.1640	2.5306	2.7687	1.5119	2.1611	2.1587		1.1025	1.1050	1.1060
H14	3.9599	3.6517	4.9498	4.6675	4.8565	5.6002	4.8241	3.4918	3.7483	2.1776	2.5490	2.4868	1.1025		1.7704	1.7803
H15	2.6769	2.1062	3.6275	4.2278	4.3899	4.9564	4.7694	2.8521	3.2366	2.1747	2.4928	3.0878	1.1050	1.7704		1.7891
H16	3.2731	2.8258	4.0825	4.1782	4.7207	4.8730	4.4025	2.7727	2.5486	2.1721	3.0900	2.5534	1.1060	1.7803	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.769	N1	C8	H9	112.548
N1	C8	C10	109.266	H2	N1	H3	108.073
H2	N1	C8	111.889	H3	N1	C8	111.594
C4	C8	H9	108.213	C4	C8	C10	111.064
H5	C4	H6	107.970	H5	C4	H7	108.779
H5	C4	C8	109.607	H6	C4	H7	107.763
H6	C4	C8	111.616	H7	C4	C8	111.007
C8	C10	H11	107.685	C8	C10	H12	108.125
C8	C10	C13	113.404	H9	C8	C10	106.992
C10	C13	H14	111.847	C10	C13	H15	111.461
C10	C13	H16	111.188	H11	C10	H12	107.119
H11	C10	C13	110.198	H12	C10	C13	110.079
H14	C13	H15	106.646	H14	C13	H16	107.436
H15	C13	H16	108.029

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

using model chemistry: LSDA/6-31+G**

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	-0.614
2	H	0.292
3	H	0.297
4	C	-0.699
5	H	0.200
6	H	0.173
7	H	0.182
8	C	-0.012
9	H	0.154
10	C	-0.179
11	H	0.190
12	H	0.174
13	C	-0.712
14	H	0.190
15	H	0.179
16	H	0.186

	x	y	z	Total
	-0.059	0.161	1.198	1.211
CHELPG
AIM
ESP

	x	y	z
x	10.027	-0.022	-0.036
y	-0.022	9.032	-0.073
z	-0.036	-0.073	8.551

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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