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	hartrees
Energy at 0K	-213.885909
Energy at 298.15K	-213.898545
Nuclear repulsion energy	193.829939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3576	3458	0.78
2	A	3501	3386	0.84
3	A	3092	2990	38.23
4	A	3081	2980	42.32
5	A	3076	2975	40.89
6	A	3076	2975	28.92
7	A	3044	2943	7.87
8	A	3019	2919	29.47
9	A	3016	2916	38.71
10	A	3011	2911	15.05
11	A	2907	2811	65.39
12	A	1653	1599	40.53
13	A	1510	1461	8.61
14	A	1502	1452	5.34
15	A	1500	1451	3.78
16	A	1494	1445	4.72
17	A	1480	1431	0.74
18	A	1413	1366	11.64
19	A	1410	1363	1.75
20	A	1408	1362	3.09
21	A	1380	1335	17.88
22	A	1339	1294	3.05
23	A	1299	1256	1.97
24	A	1253	1212	1.45
25	A	1187	1148	2.74
26	A	1159	1121	7.14
27	A	1053	1018	3.32
28	A	1020	987	5.50
29	A	1014	980	2.22
30	A	983	950	2.54
31	A	931	901	5.81
32	A	841	814	88.61
33	A	805	779	22.40
34	A	765	740	4.97
35	A	481	465	7.79
36	A	452	437	5.10
37	A	374	361	1.66
38	A	279	270	27.67
39	A	252	243	1.58
40	A	225	217	4.99
41	A	220	213	8.93
42	A	108	105	1.22

Atom	x (Å)	y (Å)	z (Å)
N1	0.586	1.381	-0.231
H2	-0.202	1.953	0.048
H3	1.420	1.846	0.109
C4	1.772	-0.732	-0.002
H5	1.916	-0.792	-1.082
H6	2.642	-0.232	0.427
H7	1.740	-1.745	0.402
C8	0.486	0.023	0.322
H9	0.369	0.038	1.418
C10	-0.739	-0.690	-0.260
H11	-0.627	-0.731	-1.347
H12	-0.732	-1.722	0.101
C13	-2.076	-0.042	0.100
H14	-2.911	-0.632	-0.282
H15	-2.172	0.957	-0.327
H16	-2.200	0.039	1.183

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0127	1.0134	2.4345	2.6867	2.6951	3.3924	1.4699	2.1380	2.4586	2.6791	3.3881	3.0369	4.0350	2.7921	3.3998
H2	1.0127		1.6270	3.3332	3.6469	3.6067	4.1923	2.0672	2.4231	2.7142	3.0542	3.7135	2.7378	3.7585	2.2389	2.9900
H3	1.0134	1.6270		2.6047	2.9366	2.4314	3.6174	2.0592	2.4674	3.3505	3.5984	4.1671	3.9737	5.0048	3.7261	4.1859
C4	2.4345	3.3332	2.6047		1.0912	1.0923	1.0907	1.5260	2.1394	2.5236	2.7499	2.6943	3.9105	4.6916	4.3029	4.2155
H5	2.6867	3.6469	2.9366	1.0912		1.7657	1.7722	2.1637	3.0549	2.7809	2.5577	3.0460	4.2304	4.8950	4.5106	4.7706
H6	2.6951	3.6067	2.4314	1.0923	1.7657		1.7624	2.1738	2.4946	3.4802	3.7529	3.7036	4.7338	5.6124	5.0163	4.9084
H7	3.3924	4.1923	3.6174	1.0907	1.7722	1.7624		2.1694	2.4682	2.7740	3.1129	2.4907	4.1900	4.8307	4.8107	4.3950
C8	1.4699	2.0672	2.0592	1.5260	2.1637	2.1738	2.1694		1.1022	1.5320	2.1433	2.1401	2.5729	3.5118	2.8916	2.8204
H9	2.1380	2.4231	2.4674	2.1394	3.0549	2.4946	2.4682	1.1022		2.1384	3.0379	2.4590	2.7796	3.7548	3.2173	2.5800
C10	2.4586	2.7142	3.3505	2.5236	2.7809	3.4802	2.7740	1.5320	2.1384		1.0935	1.0935	1.5290	2.1729	2.1849	2.1786
H11	2.6791	3.0542	3.5984	2.7499	2.5577	3.7529	3.1129	2.1433	3.0379	1.0935		1.7578	2.1600	2.5213	2.5054	3.0760
H12	3.3881	3.7135	4.1671	2.6943	3.0460	3.7036	2.4907	2.1401	2.4590	1.0935	1.7578		2.1512	2.4658	3.0720	2.5346
C13	3.0369	2.7378	3.9737	3.9105	4.2304	4.7338	4.1900	2.5729	2.7796	1.5290	2.1600	2.1512		1.0907	1.0913	1.0927
H14	4.0350	3.7585	5.0048	4.6916	4.8950	5.6124	4.8307	3.5118	3.7548	2.1729	2.5213	2.4658	1.0907		1.7532	1.7607
H15	2.7921	2.2389	3.7261	4.3029	4.5106	5.0163	4.8107	2.8916	3.2173	2.1849	2.5054	3.0720	1.0913	1.7532		1.7670
H16	3.3998	2.9900	4.1859	4.2155	4.7706	4.9084	4.3950	2.8204	2.5800	2.1786	3.0760	2.5346	1.0927	1.7607	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.693	N1	C8	H9	111.653
N1	C8	C10	109.956	H2	N1	H3	106.833
H2	N1	C8	111.415	H3	N1	C8	110.695
C4	C8	H9	107.893	C4	C8	C10	111.229
H5	C4	H6	107.931	H5	C4	H7	108.626
H5	C4	C8	110.425	H6	C4	H7	107.670
H6	C4	C8	111.167	H7	C4	C8	110.908
C8	C10	H11	108.280	C8	C10	H12	108.028
C8	C10	C13	114.392	H9	C8	C10	107.414
C10	C13	H14	110.977	C10	C13	H15	111.907
C10	C13	H16	111.308	H11	C10	H12	106.984
H11	C10	C13	109.789	H12	C10	C13	109.099
H14	C13	H15	106.930	H14	C13	H16	107.491
H15	C13	H16	108.008

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.779
2	H	0.197
3	H	0.197
4	C	-0.358
5	H	0.154
6	H	0.133
7	H	0.144
8	C	0.072
9	H	0.130
10	C	-0.091
11	H	0.155
12	H	0.142
13	C	-0.534
14	H	0.140
15	H	0.151
16	H	0.147

	x	y	z	Total
	-0.068	0.034	1.181	1.183
CHELPG
AIM
ESP

	x	y	z
x	10.204	-0.089	-0.042
y	-0.089	9.096	-0.011
z	-0.042	-0.011	8.336

<r²>	151.772
(<r²>)^1/2	12.320

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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