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	hartrees
Energy at 0K	-213.492357
Energy at 298.15K	-213.504889
Nuclear repulsion energy	192.901119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3456	3406	1.91
2	A	3368	3320	5.40
3	A	3068	3024	31.25
4	A	3056	3012	36.20
5	A	3049	3005	24.64
6	A	3048	3005	47.25
7	A	3013	2970	10.28
8	A	2979	2936	29.00
9	A	2975	2933	37.35
10	A	2970	2928	15.75
11	A	2832	2792	85.63
12	A	1647	1624	34.47
13	A	1492	1471	7.94
14	A	1482	1461	2.99
15	A	1480	1458	4.53
16	A	1472	1451	3.50
17	A	1454	1433	0.72
18	A	1392	1372	7.12
19	A	1383	1363	5.34
20	A	1380	1360	7.85
21	A	1355	1336	14.28
22	A	1304	1285	5.04
23	A	1275	1257	1.58
24	A	1238	1220	0.18
25	A	1173	1156	1.39
26	A	1136	1120	9.97
27	A	1051	1036	0.97
28	A	1016	1002	2.52
29	A	998	984	7.62
30	A	962	948	3.04
31	A	937	924	20.11
32	A	862	850	104.29
33	A	800	789	1.76
34	A	752	741	1.72
35	A	467	461	7.80
36	A	444	438	5.52
37	A	364	359	0.86
38	A	299	294	41.81
39	A	251	247	0.44
40	A	227	223	9.35
41	A	221	218	5.31
42	A	100	99	1.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.569	1.383	-0.243
H2	-0.224	1.940	0.099
H3	1.405	1.850	0.130
C4	1.784	-0.720	-0.009
H5	1.925	-0.757	-1.103
H6	2.664	-0.218	0.431
H7	1.758	-1.753	0.380
C8	0.490	0.027	0.330
H9	0.380	0.033	1.443
C10	-0.736	-0.704	-0.245
H11	-0.614	-0.766	-1.343
H12	-0.730	-1.741	0.140
C13	-2.079	-0.044	0.091
H14	-2.924	-0.648	-0.281
H15	-2.168	0.954	-0.373
H16	-2.209	0.072	1.183

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0274	1.0282	2.4406	2.6757	2.7223	3.4112	1.4752	2.1691	2.4618	2.6888	3.4058	3.0259	4.0403	2.7729	3.3861
H2	1.0274		1.6323	3.3346	3.6519	3.6209	4.2001	2.0552	2.4101	2.7149	3.0907	3.7159	2.7151	3.7584	2.2293	2.9323
H3	1.0282	1.6323		2.6020	2.9304	2.4399	3.6286	2.0501	2.4658	3.3542	3.6186	4.1786	3.9655	5.0148	3.7177	4.1628
C4	2.4406	3.3346	2.6020		1.1038	1.1053	1.1033	1.5319	2.1560	2.5309	2.7448	2.7178	3.9224	4.7160	4.3073	4.2413
H5	2.6757	3.6519	2.9304	1.1038		1.7863	1.7940	2.1745	3.0818	2.7965	2.5510	3.0934	4.2384	4.9194	4.4960	4.7960
H6	2.7223	3.6209	2.4399	1.1053	1.7863		1.7834	2.1904	2.5117	3.5010	3.7683	3.7325	4.7584	5.6498	5.0370	4.9394
H7	3.4112	4.2001	3.6286	1.1033	1.7940	1.7834		2.1852	2.4937	2.7764	3.0934	2.4997	4.2096	4.8554	4.8275	4.4395
C8	1.4752	2.0552	2.0501	1.5319	2.1745	2.1904	2.1852		1.1184	1.5392	2.1563	2.1568	2.5808	3.5332	2.9017	2.8305
H9	2.1691	2.4101	2.4658	2.1560	3.0818	2.5117	2.4937	1.1184		2.1540	3.0646	2.4652	2.8067	3.7880	3.2616	2.6017
C10	2.4618	2.7149	3.3542	2.5309	2.7965	3.5010	2.7764	1.5392	2.1540		1.1064	1.1066	1.5336	2.1889	2.1950	2.1935
H11	2.6888	3.0907	3.6186	2.7448	2.5510	3.7683	3.0934	2.1563	3.0646	1.1064		1.7795	2.1730	2.5447	2.5129	3.1025
H12	3.4058	3.7159	4.1786	2.7178	3.0934	3.7325	2.4997	2.1568	2.4652	1.1066	1.7795		2.1684	2.4869	3.0980	2.5615
C13	3.0259	2.7151	3.9655	3.9224	4.2384	4.7584	4.2096	2.5808	2.8067	1.5336	2.1730	2.1684		1.1034	1.1043	1.1057
H14	4.0403	3.7584	5.0148	4.7160	4.9194	5.6498	4.8554	3.5332	3.7880	2.1889	2.5447	2.4869	1.1034		1.7740	1.7811
H15	2.7729	2.2293	3.7177	4.3073	4.4960	5.0370	4.8275	2.9017	3.2616	2.1950	2.5129	3.0980	1.1043	1.7740		1.7887
H16	3.3861	2.9323	4.1628	4.2413	4.7960	4.9394	4.4395	2.8305	2.6017	2.1935	3.1025	2.5615	1.1057	1.7811	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.497	N1	C8	H9	112.786
N1	C8	C10	109.492	H2	N1	H3	105.141
H2	N1	C8	109.103	H3	N1	C8	108.645
C4	C8	H9	107.857	C4	C8	C10	110.993
H5	C4	H6	107.910	H5	C4	H7	108.742
H5	C4	C8	110.116	H6	C4	H7	107.691
H6	C4	C8	111.283	H7	C4	C8	110.992
C8	C10	H11	108.073	C8	C10	H12	108.098
C8	C10	C13	114.256	H9	C8	C10	107.226
C10	C13	H14	111.163	C10	C13	H15	111.597
C10	C13	H16	111.395	H11	C10	H12	107.053
H11	C10	C13	109.738	H12	C10	C13	109.365
H14	C13	H15	106.938	H14	C13	H16	107.465
H15	C13	H16	108.067

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

using model chemistry: PBEPBE/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	-0.700
2	H	0.296
3	H	0.292
4	C	-0.481
5	H	0.169
6	H	0.146
7	H	0.154
8	C	0.002
9	H	0.112
10	C	-0.258
11	H	0.155
12	H	0.140
13	C	-0.501
14	H	0.161
15	H	0.160
16	H	0.152

	x	y	z	Total
	-0.026	0.220	1.256	1.276
CHELPG
AIM
ESP

	x	y	z
x	8.774	0.030	0.043
y	0.030	7.801	-0.017
z	0.043	-0.017	6.778

<r²>	151.843
(<r²>)^1/2	12.322

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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