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	hartrees
Energy at 0K	-212.632815
Energy at 298.15K	-212.645433
Nuclear repulsion energy	195.524280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3493	3427	0.09
2	A	3401	3337	1.55
3	A	3079	3021	18.44
4	A	3072	3015	19.84
5	A	3061	3004	21.14
6	A	3055	2998	31.80
7	A	3021	2964	9.61
8	A	2982	2926	21.21
9	A	2978	2922	34.05
10	A	2972	2917	8.24
11	A	2822	2769	85.16
12	A	1620	1590	50.42
13	A	1473	1445	12.30
14	A	1460	1432	2.79
15	A	1456	1429	9.64
16	A	1446	1419	5.57
17	A	1428	1401	1.52
18	A	1396	1370	6.87
19	A	1364	1339	16.36
20	A	1364	1338	24.45
21	A	1342	1317	5.57
22	A	1287	1263	0.79
23	A	1261	1238	1.07
24	A	1222	1199	0.63
25	A	1191	1169	1.37
26	A	1142	1121	9.61
27	A	1081	1060	0.47
28	A	1034	1015	2.53
29	A	990	971	7.29
30	A	957	939	3.06
31	A	940	923	11.95
32	A	833	818	111.38
33	A	814	798	19.94
34	A	754	740	6.00
35	A	471	463	7.40
36	A	456	447	8.04
37	A	367	360	1.17
38	A	318	312	34.34
39	A	259	255	6.91
40	A	235	230	7.59
41	A	222	218	10.63
42	A	115	113	2.41

Atom	x (Å)	y (Å)	z (Å)
N1	0.508	1.358	-0.232
H2	-0.300	1.897	0.099
H3	1.345	1.859	0.089
C4	1.772	-0.674	-0.022
H5	1.890	-0.689	-1.120
H6	2.649	-0.156	0.407
H7	1.777	-1.712	0.351
C8	0.484	0.026	0.336
H9	0.383	0.024	1.452
C10	-0.709	-0.727	-0.219
H11	-0.567	-0.825	-1.313
H12	-0.702	-1.751	0.203
C13	-2.028	-0.050	0.073
H14	-2.885	-0.650	-0.276
H15	-2.093	0.928	-0.437
H16	-2.161	0.119	1.158

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0265	1.0267	2.4022	2.6248	2.6986	3.3733	1.4489	2.1527	2.4149	2.6626	3.3645	2.9172	3.9435	2.6443	3.2551
H2	1.0265		1.6456	3.3041	3.6017	3.6063	4.1721	2.0428	2.4097	2.6747	3.0777	3.6710	2.6031	3.6481	2.1067	2.7830
H3	1.0267	1.6456		2.5713	2.8732	2.4210	3.6072	2.0407	2.4804	3.3173	3.5813	4.1515	3.8759	4.9319	3.6001	4.0576
C4	2.4022	3.3041	2.5713		1.1047	1.1054	1.1034	1.5086	2.1421	2.4896	2.6759	2.7076	3.8522	4.6640	4.2041	4.1824
H5	2.6248	3.6017	2.8732	1.1047		1.7870	1.7955	2.1464	3.0652	2.7513	2.4682	3.0979	4.1454	4.8494	4.3526	4.7178
H6	2.6986	3.6063	2.4210	1.1054	1.7870		1.7850	2.1737	2.5019	3.4635	3.7079	3.7170	4.6902	5.5980	4.9367	4.8763
H7	3.3733	4.1721	3.6072	1.1034	1.7955	1.7850		2.1663	2.4839	2.7347	3.0088	2.4842	4.1621	4.8228	4.7509	4.4180
C8	1.4489	2.0428	2.0407	1.5086	2.1464	2.1737	2.1663		1.1210	1.5158	2.1320	2.1399	2.5269	3.4901	2.8374	2.7718
H9	2.1527	2.4097	2.4804	2.1421	3.0652	2.5019	2.4839	1.1210		2.1326	3.0442	2.4258	2.7784	3.7575	3.2427	2.5628
C10	2.4149	2.6747	3.3173	2.4896	2.7513	3.4635	2.7347	1.5158	2.1326		1.1077	1.1070	1.5111	2.1780	2.1685	2.1729
H11	2.6626	3.0777	3.5813	2.6759	2.4682	3.7079	3.0088	2.1320	3.0442	1.1077		1.7818	2.1580	2.5456	2.4837	3.0888
H12	3.3645	3.6710	4.1515	2.7076	3.0979	3.7170	2.4842	2.1399	2.4258	1.1070	1.7818		2.1605	2.4912	3.0855	2.5569
C13	2.9172	2.6031	3.8759	3.8522	4.1454	4.6902	4.1621	2.5269	2.7784	1.5111	2.1580	2.1605		1.1029	1.1051	1.1064
H14	3.9435	3.6481	4.9319	4.6640	4.8494	5.5980	4.8228	3.4901	3.7575	2.1780	2.5456	2.4912	1.1029		1.7735	1.7812
H15	2.6443	2.1067	3.6001	4.2041	4.3526	4.9367	4.7509	2.8374	3.2427	2.1685	2.4837	3.0855	1.1051	1.7735		1.7900
H16	3.2551	2.7830	4.0576	4.1824	4.7178	4.8763	4.4180	2.7718	2.5628	2.1729	3.0888	2.5569	1.1064	1.7812	1.7900

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.615	N1	C8	H9	113.169
N1	C8	C10	109.067	H2	N1	H3	106.542
H2	N1	C8	110.052	H3	N1	C8	109.868
C4	C8	H9	108.193	C4	C8	C10	110.805
H5	C4	H6	107.915	H5	C4	H7	108.809
H5	C4	C8	109.469	H6	C4	H7	107.831
H6	C4	C8	111.597	H7	C4	C8	111.122
C8	C10	H11	107.692	C8	C10	H12	108.334
C8	C10	C13	113.192	H9	C8	C10	107.000
C10	C13	H14	111.910	C10	C13	H15	111.012
C10	C13	H16	111.289	H11	C10	H12	107.125
H11	C10	C13	110.023	H12	C10	C13	110.258
H14	C13	H15	106.879	H14	C13	H16	107.460
H15	C13	H16	108.076

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

using model chemistry: LSDA/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	-0.720
2	H	0.310
3	H	0.308
4	C	-0.533
5	H	0.183
6	H	0.161
7	H	0.169
8	C	-0.009
9	H	0.122
10	C	-0.279
11	H	0.166
12	H	0.152
13	C	-0.553
14	H	0.178
15	H	0.175
16	H	0.167

	x	y	z	Total
	0.010	0.318	1.195	1.237
CHELPG
AIM
ESP

	x	y	z
x	8.759	0.055	0.031
y	0.055	7.814	-0.039
z	0.031	-0.039	6.852

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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