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	hartrees
Energy at 0K	-213.724220
Energy at 298.15K	-213.736885
Nuclear repulsion energy	193.885452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3578	3423	0.47
2	A	3490	3339	2.45
3	A	3142	3006	35.24
4	A	3130	2994	40.54
5	A	3123	2988	50.11
6	A	3123	2987	25.45
7	A	3091	2957	9.55
8	A	3053	2920	30.70
9	A	3048	2916	37.32
10	A	3047	2915	16.15
11	A	2925	2798	83.17
12	A	1698	1624	40.49
13	A	1536	1469	8.32
14	A	1526	1460	3.02
15	A	1523	1457	5.04
16	A	1516	1450	3.48
17	A	1500	1435	0.67
18	A	1442	1379	6.18
19	A	1430	1368	8.27
20	A	1426	1364	8.17
21	A	1402	1341	14.02
22	A	1348	1289	4.11
23	A	1314	1257	1.69
24	A	1273	1218	0.36
25	A	1209	1156	1.56
26	A	1175	1124	12.48
27	A	1079	1033	1.50
28	A	1043	998	2.88
29	A	1028	983	6.86
30	A	991	948	3.86
31	A	957	916	13.93
32	A	887	849	116.85
33	A	822	786	3.79
34	A	775	741	1.23
35	A	479	459	8.18
36	A	454	435	5.62
37	A	373	357	0.83
38	A	299	286	41.27
39	A	256	245	0.17
40	A	231	221	6.22
41	A	224	214	11.41
42	A	102	98	1.91

Atom	x (Å)	y (Å)	z (Å)
N1	0.572	1.377	-0.238
H2	-0.212	1.938	0.088
H3	1.408	1.839	0.114
C4	1.774	-0.721	-0.008
H5	1.915	-0.761	-1.095
H6	2.649	-0.224	0.428
H7	1.746	-1.746	0.380
C8	0.488	0.027	0.328
H9	0.379	0.037	1.431
C10	-0.734	-0.698	-0.245
H11	-0.615	-0.759	-1.335
H12	-0.731	-1.728	0.137
C13	-2.072	-0.042	0.091
H14	-2.909	-0.648	-0.275
H15	-2.166	0.947	-0.373
H16	-2.200	0.076	1.175

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0174	1.0182	2.4290	2.6659	2.7061	3.3926	1.4657	2.1489	2.4516	2.6787	3.3880	3.0183	4.0267	2.7746	3.3716
H2	1.0174		1.6236	3.3204	3.6337	3.6027	4.1818	2.0488	2.4016	2.7076	3.0757	3.7029	2.7163	3.7533	2.2386	2.9322
H3	1.0182	1.6236		2.5892	2.9112	2.4281	3.6103	2.0433	2.4577	3.3398	3.5978	4.1593	3.9560	4.9971	3.7158	4.1533
C4	2.4290	3.3204	2.5892		1.0959	1.0975	1.0957	1.5257	2.1434	2.5190	2.7330	2.7033	3.9066	4.6910	4.2939	4.2221
H5	2.6659	3.6337	2.9112	1.0959		1.7736	1.7810	2.1637	3.0621	2.7824	2.5416	3.0744	4.2210	4.8944	4.4822	4.7729
H6	2.7061	3.6027	2.4281	1.0975	1.7736		1.7704	2.1786	2.4959	3.4821	3.7488	3.7112	4.7370	5.6187	5.0201	4.9156
H7	3.3926	4.1818	3.6103	1.0957	1.7810	1.7704		2.1746	2.4806	2.7634	3.0802	2.4885	4.1906	4.8272	4.8081	4.4181
C8	1.4657	2.0488	2.0433	1.5257	2.1637	2.1786	2.1746		1.1089	1.5321	2.1450	2.1455	2.5716	3.5152	2.8947	2.8182
H9	2.1489	2.4016	2.4577	2.1434	3.0621	2.4959	2.4806	1.1089		2.1427	3.0459	2.4548	2.7951	3.7675	3.2499	2.5921
C10	2.4516	2.7076	3.3398	2.5190	2.7824	3.4821	2.7634	1.5321	2.1427		1.0981	1.0986	1.5276	2.1759	2.1847	2.1827
H11	2.6787	3.0757	3.5978	2.7330	2.5416	3.7488	3.0802	2.1450	3.0459	1.0981		1.7661	2.1608	2.5293	2.4981	3.0834
H12	3.3880	3.7029	4.1593	2.7033	3.0744	3.7112	2.4885	2.1455	2.4548	1.0986	1.7661		2.1551	2.4663	3.0783	2.5478
C13	3.0183	2.7163	3.9560	3.9066	4.2210	4.7370	4.1906	2.5716	2.7951	1.5276	2.1608	2.1551		1.0958	1.0963	1.0978
H14	4.0267	3.7533	4.9971	4.6910	4.8944	5.6187	4.8272	3.5152	3.7675	2.1759	2.5293	2.4663	1.0958		1.7616	1.7686
H15	2.7746	2.2386	3.7158	4.2939	4.4822	5.0201	4.8081	2.8947	3.2499	2.1847	2.4981	3.0783	1.0963	1.7616		1.7761
H16	3.3716	2.9322	4.1533	4.2221	4.7729	4.9156	4.4181	2.8182	2.5921	2.1827	3.0834	2.5478	1.0978	1.7686	1.7761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.564	N1	C8	H9	112.417
N1	C8	C10	109.712	H2	N1	H3	105.801
H2	N1	C8	109.881	H3	N1	C8	109.367
C4	C8	H9	107.841	C4	C8	C10	110.935
H5	C4	H6	107.916	H5	C4	H7	108.705
H5	C4	C8	110.162	H6	C4	H7	107.648
H6	C4	C8	111.255	H7	C4	C8	111.043
C8	C10	H11	108.147	C8	C10	H12	108.159
C8	C10	C13	114.383	H9	C8	C10	107.372
C10	C13	H14	111.005	C10	C13	H15	111.686
C10	C13	H16	111.425	H11	C10	H12	107.017
H11	C10	C13	109.675	H12	C10	C13	109.197
H14	C13	H15	106.954	H14	C13	H16	107.462
H15	C13	H16	108.094

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	N	-0.748	-0.945
2	H	0.313	0.336
3	H	0.309	0.357
4	C	-0.508	-0.486
5	H	0.179	0.137
6	H	0.156	0.129
7	H	0.164	0.101
8	C	-0.004	0.407
9	H	0.127	-0.040
10	C	-0.284	0.037
11	H	0.168	0.028
12	H	0.152	0.003
13	C	-0.526	-0.273
14	H	0.171	0.074
15	H	0.169	0.080
16	H	0.161	0.056

	x	y	z	Total
	-0.018	0.206	1.283	1.299
CHELPG
AIM
ESP	-0.006	0.228	1.264	1.285

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	150.593
(<r²>)^1/2	12.272

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

using model chemistry: B3PW91/6-31G*

States and conformations

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