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	hartrees
Energy at 0K	-213.693331
Energy at 298.15K	-213.705884
Nuclear repulsion energy	194.435424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3471	0.81
2	A	3537	3384	0.57
3	A	3145	3008	31.36
4	A	3134	2998	37.76
5	A	3128	2992	27.51
6	A	3126	2990	47.69
7	A	3095	2961	8.90
8	A	3052	2920	38.57
9	A	3049	2917	22.29
10	A	3047	2915	32.89
11	A	2941	2813	78.69
12	A	1655	1583	53.98
13	A	1504	1439	8.96
14	A	1497	1432	4.84
15	A	1494	1429	9.36
16	A	1489	1424	4.58
17	A	1473	1409	0.97
18	A	1421	1359	6.88
19	A	1402	1341	15.58
20	A	1398	1338	7.44
21	A	1378	1318	15.48
22	A	1326	1269	2.78
23	A	1293	1237	2.18
24	A	1249	1194	0.73
25	A	1196	1144	3.93
26	A	1161	1111	8.40
27	A	1071	1025	1.06
28	A	1033	988	4.93
29	A	1010	966	4.52
30	A	977	935	3.59
31	A	944	903	6.41
32	A	845	808	104.34
33	A	811	776	23.25
34	A	765	732	4.73
35	A	473	453	7.68
36	A	449	430	5.98
37	A	366	350	2.39
38	A	281	269	34.41
39	A	237	227	1.88
40	A	226	216	5.68
41	A	209	200	10.24
42	A	100	95	1.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.560	1.374	-0.230
H2	-0.226	1.939	0.071
H3	1.401	1.844	0.088
C4	1.772	-0.713	-0.011
H5	1.906	-0.756	-1.095
H6	2.644	-0.210	0.418
H7	1.752	-1.734	0.381
C8	0.486	0.024	0.329
H9	0.378	0.036	1.429
C10	-0.730	-0.703	-0.242
H11	-0.607	-0.769	-1.330
H12	-0.725	-1.728	0.145
C13	-2.063	-0.043	0.088
H14	-2.900	-0.648	-0.268
H15	-2.156	0.939	-0.385
H16	-2.185	0.086	1.169

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0138	1.0143	2.4233	2.6639	2.6963	3.3835	1.4623	2.1382	2.4446	2.6762	3.3785	2.9980	4.0081	2.7547	3.3396
H2	1.0138		1.6291	3.3218	3.6288	3.6021	4.1829	2.0591	2.4144	2.7080	3.0724	3.7020	2.7027	3.7367	2.2209	2.9122
H3	1.0143	1.6291		2.5866	2.9016	2.4239	3.6074	2.0514	2.4723	3.3372	3.5873	4.1578	3.9443	4.9838	3.6999	4.1377
C4	2.4233	3.3218	2.5866		1.0937	1.0946	1.0931	1.5213	2.1396	2.5127	2.7211	2.7006	3.8944	4.6804	4.2776	4.2064
H5	2.6639	3.6288	2.9016	1.0937		1.7707	1.7770	2.1571	3.0550	2.7705	2.5238	3.0671	4.2022	4.8782	4.4579	4.7512
H6	2.6963	3.6021	2.4239	1.0946	1.7707		1.7667	2.1730	2.4934	3.4733	3.7336	3.7064	4.7216	5.6044	5.0003	4.8967
H7	3.3835	4.1829	3.6074	1.0931	1.7770	1.7667		2.1670	2.4737	2.7584	3.0694	2.4886	4.1827	4.8213	4.7955	4.4085
C8	1.4623	2.0591	2.0514	1.5213	2.1571	2.1730	2.1670		1.1054	1.5273	2.1386	2.1382	2.5608	3.5036	2.8848	2.8010
H9	2.1382	2.4144	2.4723	2.1396	3.0550	2.4934	2.4737	1.1054		2.1372	3.0378	2.4454	2.7860	3.7547	3.2439	2.5772
C10	2.4446	2.7080	3.3372	2.5127	2.7705	3.4733	2.7584	1.5273	2.1372		1.0961	1.0960	1.5238	2.1718	2.1792	2.1758
H11	2.6762	3.0724	3.5873	2.7211	2.5238	3.7336	3.0694	2.1386	3.0378	1.0961		1.7634	2.1578	2.5303	2.4914	3.0765
H12	3.3785	3.7020	4.1578	2.7006	3.0671	3.7064	2.4886	2.1382	2.4454	1.0960	1.7634		2.1518	2.4633	3.0722	2.5437
C13	2.9980	2.7027	3.9443	3.8944	4.2022	4.7216	4.1827	2.5608	2.7860	1.5238	2.1578	2.1518		1.0930	1.0938	1.0953
H14	4.0081	3.7367	4.9838	4.6804	4.8782	5.6044	4.8213	3.5036	3.7547	2.1718	2.5303	2.4633	1.0930		1.7569	1.7648
H15	2.7547	2.2209	3.6999	4.2776	4.4579	5.0003	4.7955	2.8848	3.2439	2.1792	2.4914	3.0722	1.0938	1.7569		1.7725
H16	3.3396	2.9122	4.1377	4.2064	4.7512	4.8967	4.4085	2.8010	2.5772	2.1758	3.0765	2.5437	1.0953	1.7648	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.616	N1	C8	H9	112.013
N1	C8	C10	109.697	H2	N1	H3	106.883
H2	N1	C8	111.234	H3	N1	C8	110.547
C4	C8	H9	108.041	C4	C8	C10	111.021
H5	C4	H6	108.026	H5	C4	H7	108.706
H5	C4	C8	110.089	H6	C4	H7	107.713
H6	C4	C8	111.294	H7	C4	C8	110.912
C8	C10	H11	108.092	C8	C10	H12	108.067
C8	C10	C13	114.133	H9	C8	C10	107.458
C10	C13	H14	111.118	C10	C13	H15	111.665
C10	C13	H16	111.297	H11	C10	H12	107.119
H11	C10	C13	109.823	H12	C10	C13	109.360
H14	C13	H15	106.913	H14	C13	H16	107.506
H15	C13	H16	108.131

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

using model chemistry: B1B95/6-31+G**

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	-0.609
2	H	0.282
3	H	0.281
4	C	-0.627
5	H	0.174
6	H	0.146
7	H	0.155
8	C	0.063
9	H	0.130
10	C	-0.145
11	H	0.167
12	H	0.148
13	C	-0.639
14	H	0.162
15	H	0.155
16	H	0.157

	x	y	z	Total
	-0.029	0.082	1.279	1.282
CHELPG
AIM
ESP

	x	y	z
x	9.459	-0.045	-0.026
y	-0.045	8.487	-0.043
z	-0.026	-0.043	7.908

<r²>	150.338
(<r²>)^1/2	12.261

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

using model chemistry: B1B95/6-31+G**

States and conformations

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