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	hartrees
Energy at 0K	-213.747634
Energy at 298.15K	-213.760174
HF Energy	-213.747634
Nuclear repulsion energy	193.488121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3466	0.09
2	A	3432	3387	3.21
3	A	3048	3009	43.17
4	A	3037	2997	48.56
5	A	3032	2993	38.28
6	A	3031	2992	41.76
7	A	2998	2959	8.92
8	A	2968	2930	36.53
9	A	2965	2926	46.74
10	A	2961	2922	17.32
11	A	2846	2809	76.45
12	A	1628	1607	36.19
13	A	1481	1462	8.27
14	A	1471	1452	4.35
15	A	1469	1450	3.85
16	A	1463	1444	4.09
17	A	1447	1428	0.79
18	A	1380	1362	10.80
19	A	1377	1359	2.01
20	A	1376	1358	2.29
21	A	1345	1328	17.71
22	A	1307	1290	3.79
23	A	1272	1256	2.30
24	A	1232	1216	0.94
25	A	1163	1147	2.50
26	A	1130	1116	6.11
27	A	1034	1020	2.69
28	A	1000	987	5.41
29	A	996	983	2.57
30	A	963	950	1.97
31	A	917	905	8.13
32	A	829	818	90.49
33	A	793	782	11.66
34	A	748	738	5.95
35	A	473	467	7.11
36	A	444	439	5.43
37	A	371	366	1.15
38	A	282	278	31.06
39	A	255	252	0.05
40	A	220	217	3.94
41	A	215	212	7.60
42	A	99	97	1.25

Atom	x (Å)	y (Å)	z (Å)
N1	0.579	1.385	-0.236
H2	-0.215	1.947	0.060
H3	1.409	1.852	0.121
C4	1.777	-0.728	-0.002
H5	1.920	-0.782	-1.087
H6	2.649	-0.225	0.431
H7	1.745	-1.747	0.399
C8	0.486	0.023	0.324
H9	0.367	0.038	1.425
C10	-0.737	-0.696	-0.259
H11	-0.622	-0.739	-1.350
H12	-0.728	-1.731	0.107
C13	-2.075	-0.044	0.099
H14	-2.916	-0.643	-0.266
H15	-2.174	0.952	-0.346
H16	-2.187	0.057	1.186

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0165	1.0172	2.4403	2.6870	2.7058	3.4012	1.4748	2.1485	2.4618	2.6823	3.3956	3.0327	4.0403	2.7888	3.3817
H2	1.0165		1.6275	3.3360	3.6500	3.6134	4.1953	2.0647	2.4183	2.7131	3.0611	3.7138	2.7256	3.7565	2.2348	2.9553
H3	1.0172	1.6275		2.6093	2.9429	2.4385	3.6247	2.0578	2.4644	3.3525	3.6060	4.1711	3.9665	5.0076	3.7236	4.1578
C4	2.4403	3.3360	2.6093		1.0953	1.0964	1.0948	1.5284	2.1471	2.5268	2.7514	2.6997	3.9134	4.7005	4.3069	4.2121
H5	2.6870	3.6500	2.9429	1.0953		1.7735	1.7797	2.1665	3.0645	2.7840	2.5559	3.0553	4.2323	4.9067	4.5075	4.7685
H6	2.7058	3.6134	2.4385	1.0964	1.7735		1.7705	2.1793	2.5027	3.4874	3.7597	3.7114	4.7393	5.6238	5.0249	4.9031
H7	3.4012	4.1953	3.6247	1.0948	1.7797	1.7705		2.1730	2.4768	2.7740	3.1104	2.4897	4.1929	4.8353	4.8159	4.3970
C8	1.4748	2.0647	2.0578	1.5284	2.1665	2.1793	2.1730		1.1074	1.5342	2.1476	2.1442	2.5724	3.5168	2.8964	2.8096
H9	2.1485	2.4183	2.4644	2.1471	3.0645	2.5027	2.4768	1.1074		2.1432	3.0466	2.4622	2.7802	3.7552	3.2293	2.5659
C10	2.4618	2.7131	3.3525	2.5268	2.7840	3.4874	2.7740	1.5342	2.1432		1.0976	1.0977	1.5312	2.1796	2.1882	2.1815
H11	2.6823	3.0611	3.6060	2.7514	2.5559	3.7597	3.1104	2.1476	3.0466	1.0976		1.7656	2.1668	2.5386	2.5054	3.0845
H12	3.3956	3.7138	4.1711	2.6997	3.0553	3.7114	2.4897	2.1442	2.4622	1.0977	1.7656		2.1586	2.4717	3.0810	2.5472
C13	3.0327	2.7256	3.9665	3.9134	4.2323	4.7393	4.1929	2.5724	2.7802	1.5312	2.1668	2.1586		1.0949	1.0954	1.0970
H14	4.0403	3.7565	5.0076	4.7005	4.9067	5.6238	4.8353	3.5168	3.7552	2.1796	2.5386	2.4717	1.0949		1.7607	1.7689
H15	2.7888	2.2348	3.7236	4.3069	4.5075	5.0249	4.8159	2.8964	3.2293	2.1882	2.5054	3.0810	1.0954	1.7607		1.7740
H16	3.3817	2.9553	4.1578	4.2121	4.7685	4.9031	4.3970	2.8096	2.5659	2.1815	3.0845	2.5472	1.0970	1.7689	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.738	N1	C8	H9	111.661
N1	C8	C10	110.155	H2	N1	H3	105.869
H2	N1	C8	110.711	H3	N1	C8	110.024
C4	C8	H9	107.836	C4	C8	C10	111.167
H5	C4	H6	108.008	H5	C4	H7	108.705
H5	C4	C8	110.084	H6	C4	H7	107.732
H6	C4	C8	111.276	H7	C4	C8	110.934
C8	C10	H11	108.194	C8	C10	H12	107.995
C8	C10	C13	114.427	H9	C8	C10	107.272
C10	C13	H14	111.139	C10	C13	H15	111.673
C10	C13	H16	111.176	H11	C10	H12	107.004
H11	C10	C13	109.866	H12	C10	C13	109.085
H14	C13	H15	106.975	H14	C13	H16	107.539
H15	C13	H16	108.135

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

using model chemistry: B97D3/6-311+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	-0.726
2	H	0.179
3	H	0.178
4	C	-0.316
5	H	0.131
6	H	0.108
7	H	0.120
8	C	0.114
9	H	0.103
10	C	-0.029
11	H	0.131
12	H	0.116
13	C	-0.480
14	H	0.114
15	H	0.131
16	H	0.124

	x	y	z	Total
	-0.071	0.039	1.169	1.172
CHELPG
AIM
ESP

	x	y	z
x	10.577	-0.096	-0.048
y	-0.096	9.415	-0.013
z	-0.048	-0.013	8.641

<r²>	151.938
(<r²>)^1/2	12.326

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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