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	hartrees
Energy at 0K	-213.518082
Energy at 298.15K	-213.530852
HF Energy	-213.290386
Nuclear repulsion energy	193.912661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3580	3398	0.65
2	A	3492	3314	1.97
3	A	3164	3003	36.08
4	A	3154	2993	38.97
5	A	3146	2986	43.44
6	A	3144	2984	30.58
7	A	3114	2956	11.33
8	A	3076	2919	22.98
9	A	3074	2917	37.29
10	A	3069	2914	17.46
11	A	2959	2809	76.71
12	A	1716	1629	38.61
13	A	1562	1483	6.97
14	A	1551	1472	3.04
15	A	1549	1471	3.54
16	A	1542	1464	2.72
17	A	1527	1450	0.36
18	A	1463	1389	5.32
19	A	1455	1381	5.72
20	A	1450	1376	6.06
21	A	1423	1350	15.69
22	A	1371	1301	4.98
23	A	1333	1265	1.48
24	A	1289	1224	0.32
25	A	1225	1163	1.74
26	A	1190	1129	11.20
27	A	1087	1032	1.83
28	A	1052	998	2.66
29	A	1041	988	6.35
30	A	1006	955	2.77
31	A	966	917	19.39
32	A	905	859	108.56
33	A	832	790	3.00
34	A	785	745	1.23
35	A	487	462	7.95
36	A	462	439	5.38
37	A	380	361	0.39
38	A	310	294	40.60
39	A	264	251	1.16
40	A	237	225	6.15
41	A	231	219	11.49
42	A	108	102	2.03

Atom	x (Å)	y (Å)	z (Å)
N1	0.648	1.384	-0.237
H2	-0.127	1.974	0.052
H3	1.478	1.818	0.164
C4	1.756	-0.768	-0.009
H5	1.878	-0.818	-1.093
H6	2.648	-0.296	0.415
H7	1.687	-1.784	0.388
C8	0.490	0.027	0.327
H9	0.387	0.043	1.425
C10	-0.755	-0.675	-0.249
H11	-0.638	-0.732	-1.335
H12	-0.762	-1.698	0.139
C13	-2.110	-0.021	0.092
H14	-2.940	-0.603	-0.315
H15	-2.190	0.982	-0.330
H16	-2.246	0.043	1.176

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0158	1.0190	2.4303	2.6638	2.6913	3.3911	1.4769	2.1506	2.4908	2.7086	3.4097	3.1120	4.1021	2.8681	3.4883
H2	1.0158		1.6162	3.3261	3.6233	3.6028	4.1857	2.0604	2.4243	2.7386	3.0836	3.7277	2.8129	3.8328	2.3212	3.0796
H3	1.0190	1.6162		2.6061	2.9482	2.4285	3.6144	2.0511	2.4351	3.3717	3.6370	4.1691	4.0319	5.0606	3.7947	4.2476
C4	2.4303	3.3261	2.6061		1.0926	1.0947	1.0930	1.5316	2.1414	2.5237	2.7365	2.6883	3.9381	4.7087	4.3284	4.2515
H5	2.6638	3.6233	2.9482	1.0926		1.7724	1.7786	2.1584	3.0506	2.7687	2.5289	3.0435	4.2361	4.8855	4.5141	4.7855
H6	2.6913	3.6028	2.4285	1.0947	1.7724		1.7717	2.1832	2.4993	3.4875	3.7482	3.6975	4.7763	5.6438	5.0591	4.9643
H7	3.3911	4.1857	3.6144	1.0930	1.7786	1.7717		2.1713	2.4697	2.7561	3.0785	2.4628	4.1960	4.8265	4.8160	4.4072
C8	1.4769	2.0604	2.0511	1.5316	2.1584	2.1832	2.1713		1.1026	1.5412	2.1477	2.1406	2.6111	3.5466	2.9204	2.8653
H9	2.1506	2.4243	2.4351	2.1414	3.0506	2.4993	2.4697	1.1026		2.1491	3.0440	2.4503	2.8304	3.8093	3.2558	2.6446
C10	2.4908	2.7386	3.3717	2.5237	2.7687	3.4875	2.7561	1.5412	2.1491		1.0938	1.0946	1.5426	2.1875	2.1935	2.1839
H11	2.7086	3.0836	3.6370	2.7365	2.5289	3.7482	3.0785	2.1477	3.0440	1.0938		1.7665	2.1702	2.5215	2.5220	3.0810
H12	3.4097	3.7277	4.1691	2.6883	3.0435	3.6975	2.4628	2.1406	2.4503	1.0946	1.7665		2.1523	2.4798	3.0728	2.5119
C13	3.1120	2.8129	4.0319	3.9381	4.2361	4.7763	4.1960	2.6111	2.8304	1.5426	2.1702	2.1523		1.0929	1.0907	1.0940
H14	4.1021	3.8328	5.0606	4.7087	4.8855	5.6438	4.8265	3.5466	3.8093	2.1875	2.5215	2.4798	1.0929		1.7533	1.7667
H15	2.8681	2.3212	3.7947	4.3284	4.5141	5.0591	4.8160	2.9204	3.2558	2.1935	2.5220	3.0728	1.0907	1.7533		1.7750
H16	3.4883	3.0796	4.2476	4.2515	4.7855	4.9643	4.4072	2.8653	2.6446	2.1839	3.0810	2.5119	1.0940	1.7667	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	107.748	N1	C8	H9	112.154
N1	C8	C10	111.215	H2	N1	H3	105.176
H2	N1	C8	110.119	H3	N1	C8	109.155
C4	C8	H9	107.651	C4	C8	C10	110.428
H5	C4	H6	108.248	H5	C4	H7	108.933
H5	C4	C8	109.534	H6	C4	H7	108.159
H6	C4	C8	111.375	H7	C4	C8	110.524
C8	C10	H11	107.980	C8	C10	H12	107.395
C8	C10	C13	115.711	H9	C8	C10	107.601
C10	C13	H14	111.048	C10	C13	H15	111.664
C10	C13	H16	110.693	H11	C10	H12	107.646
H11	C10	C13	109.629	H12	C10	C13	108.190
H14	C13	H15	106.827	H14	C13	H16	107.769
H15	C13	H16	108.673

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

using model chemistry: B2PLYP/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	-0.772
2	H	0.313
3	H	0.308
4	C	-0.461
5	H	0.165
6	H	0.141
7	H	0.149
8	C	0.031
9	H	0.114
10	C	-0.255
11	H	0.154
12	H	0.137
13	C	-0.478
14	H	0.156
15	H	0.155
16	H	0.145

	x	y	z
x	8.265	0.038	0.039
y	0.038	7.440	-0.030
z	0.039	-0.030	6.506

<r²>	150.762
(<r²>)^1/2	12.279

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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