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	hartrees
Energy at 0K	-212.331539
Energy at 298.15K	-212.344018
Nuclear repulsion energy	192.395451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3349	3.59
2	A	3281	3251	9.33
3	A	3070	3042	29.63
4	A	3054	3027	37.61
5	A	3049	3021	36.84
6	A	3046	3018	20.76
7	A	3025	2998	1.48
8	A	2979	2952	31.56
9	A	2975	2948	9.82
10	A	2972	2945	26.91
11	A	2827	2802	84.57
12	A	1663	1648	26.81
13	A	1531	1517	11.44
14	A	1521	1507	4.26
15	A	1514	1501	5.15
16	A	1506	1492	6.04
17	A	1479	1466	2.91
18	A	1401	1389	2.68
19	A	1398	1385	22.23
20	A	1376	1363	4.01
21	A	1365	1352	17.04
22	A	1324	1312	1.75
23	A	1292	1281	4.38
24	A	1250	1239	0.23
25	A	1183	1172	1.81
26	A	1126	1115	0.57
27	A	1039	1030	5.81
28	A	1013	1003	4.36
29	A	1005	995	3.55
30	A	990	981	5.38
31	A	924	916	6.37
32	A	812	804	7.40
33	A	772	765	32.64
34	A	699	693	117.28
35	A	463	459	6.71
36	A	441	437	10.10
37	A	365	361	0.27
38	A	290	288	28.87
39	A	252	250	2.64
40	A	233	231	4.30
41	A	205	204	31.28
42	A	80	79	7.61

Atom	x (Å)	y (Å)	z (Å)
N1	0.547	1.386	-0.232
H2	-0.246	1.960	0.105
H3	1.426	1.857	0.054
C4	1.792	-0.710	-0.018
H5	1.906	-0.682	-1.116
H6	2.668	-0.212	0.440
H7	1.768	-1.758	0.325
C8	0.487	0.017	0.358
H9	0.377	0.001	1.471
C10	-0.729	-0.722	-0.248
H11	-0.583	-0.748	-1.343
H12	-0.731	-1.762	0.133
C13	-2.077	-0.042	0.085
H14	-2.923	-0.634	-0.305
H15	-2.126	0.959	-0.378
H16	-2.205	0.061	1.179

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0359	1.0371	2.4469	2.6274	2.7389	3.4185	1.4912	2.2012	2.4642	2.6581	3.4167	3.0037	4.0159	2.7107	3.3635
H2	1.0359		1.6763	3.3616	3.6199	3.6501	4.2348	2.0919	2.4680	2.7483	3.0895	3.7535	2.7128	3.7501	2.1836	2.9311
H3	1.0371	1.6763		2.5934	2.8359	2.4437	3.6413	2.0875	2.5597	3.3742	3.5738	4.2134	3.9842	5.0247	3.6888	4.2033
C4	2.4469	3.3616	2.5934		1.1036	1.1061	1.1038	1.5410	2.1746	2.5320	2.7205	2.7384	3.9276	4.7253	4.2743	4.2431
H5	2.6274	3.6199	2.8359	1.1036		1.7947	1.8041	2.1619	3.0819	2.7746	2.5005	3.1113	4.2085	4.8972	4.4153	4.7659
H6	2.7389	3.6501	2.4437	1.1061	1.7947		1.7924	2.1944	2.5213	3.5030	3.7464	3.7480	4.7605	5.6562	5.0021	4.9354
H7	3.4185	4.2348	3.6413	1.1038	1.8041	1.7924		2.1898	2.5190	2.7636	3.0552	2.5067	4.2171	4.8654	4.8005	4.4521
C8	1.4912	2.0919	2.0875	1.5410	2.1619	2.1944	2.1898		1.1191	1.5465	2.1503	2.1678	2.5785	3.5345	2.8733	2.8141
H9	2.2012	2.4680	2.5597	2.1746	3.0819	2.5213	2.5190	1.1191		2.1683	3.0667	2.4755	2.8183	3.8013	3.2560	2.5984
C10	2.4642	2.7483	3.3742	2.5320	2.7746	3.5030	2.7636	1.5465	2.1683		1.1054	1.1070	1.5457	2.1969	2.1901	2.1969
H11	2.6581	3.0895	3.5738	2.7205	2.5005	3.7464	3.0552	2.1503	3.0667	1.1054		1.7969	2.1835	2.5627	2.4953	3.1055
H12	3.4167	3.7535	4.2134	2.7384	3.1113	3.7480	2.5067	2.1678	2.4755	1.1070	1.7969		2.1839	2.5040	3.1003	2.5670
C13	3.0037	2.7128	3.9842	3.9276	4.2085	4.7605	4.2171	2.5785	2.8183	1.5457	2.1835	2.1839		1.1042	1.1045	1.1062
H14	4.0159	3.7501	5.0247	4.7253	4.8972	5.6562	4.8654	3.5345	3.8013	2.1969	2.5627	2.5040	1.1042		1.7831	1.7895
H15	2.7107	2.1836	3.6888	4.2743	4.4153	5.0021	4.8005	2.8733	3.2560	2.1901	2.4953	3.1003	1.1045	1.7831		1.7989
H16	3.3635	2.9311	4.2033	4.2431	4.7659	4.9354	4.4521	2.8141	2.5984	2.1969	3.1055	2.5670	1.1062	1.7895	1.7989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	107.594	N1	C8	H9	114.217
N1	C8	C10	108.412	H2	N1	H3	107.924
H2	N1	C8	110.454	H3	N1	C8	110.011
C4	C8	H9	108.628	C4	C8	C10	110.184
H5	C4	H6	108.624	H5	C4	H7	109.625
H5	C4	C8	108.533	H6	C4	H7	108.406
H6	C4	C8	110.925	H7	C4	C8	110.697
C8	C10	H11	107.179	C8	C10	H12	108.418
C8	C10	C13	112.998	H9	C8	C10	107.789
C10	C13	H14	110.910	C10	C13	H15	110.352
C10	C13	H16	110.789	H11	C10	H12	108.618
H11	C10	C13	109.785	H12	C10	C13	109.723
H14	C13	H15	107.665	H14	C13	H16	108.106
H15	C13	H16	108.924

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

using model chemistry: PBEPBE/3-21G

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	-0.632
2	H	0.265
3	H	0.261
4	C	-0.571
5	H	0.216
6	H	0.189
7	H	0.197
8	C	-0.120
9	H	0.168
10	C	-0.366
11	H	0.212
12	H	0.190
13	C	-0.609
14	H	0.205
15	H	0.202
16	H	0.194

	x	y	z	Total
	0.100	0.383	1.247	1.308
CHELPG
AIM
ESP

	x	y	z
x	8.278	0.055	0.013
y	0.055	7.358	-0.079
z	0.013	-0.079	6.267

<r²>	151.743
(<r²>)^1/2	12.318

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

using model chemistry: PBEPBE/3-21G

States and conformations

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