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	hartrees
Energy at 0K	-211.480579
Energy at 298.15K	-211.493172
Nuclear repulsion energy	195.202022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3456	3394	0.09
2	A	3350	3290	1.26
3	A	3077	3022	16.18
4	A	3067	3012	16.90
5	A	3056	3001	35.37
6	A	3056	3001	13.03
7	A	3028	2973	3.52
8	A	2979	2925	32.75
9	A	2976	2923	7.18
10	A	2971	2918	14.06
11	A	2807	2756	86.96
12	A	1642	1612	46.18
13	A	1516	1489	15.88
14	A	1500	1473	6.05
15	A	1494	1467	9.26
16	A	1481	1455	9.21
17	A	1457	1430	3.98
18	A	1386	1361	9.44
19	A	1380	1355	37.08
20	A	1373	1349	9.87
21	A	1362	1337	20.61
22	A	1315	1291	0.25
23	A	1286	1263	4.11
24	A	1239	1217	1.13
25	A	1200	1179	1.58
26	A	1142	1121	1.48
27	A	1072	1053	3.12
28	A	1034	1016	8.88
29	A	1004	986	4.64
30	A	989	971	8.99
31	A	946	929	5.15
32	A	826	811	3.19
33	A	779	765	9.97
34	A	630	619	178.22
35	A	474	466	3.73
36	A	464	455	15.25
37	A	374	368	0.48
38	A	330	324	15.08
39	A	254	249	5.02
40	A	242	238	1.67
41	A	204	201	43.56
42	A	110	108	12.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.478	1.358	-0.206
H2	-0.304	1.935	0.137
H3	1.377	1.846	-0.072
C4	1.779	-0.658	-0.036
H5	1.863	-0.611	-1.137
H6	2.653	-0.144	0.407
H7	1.791	-1.713	0.290
C8	0.481	0.017	0.364
H9	0.391	-0.012	1.482
C10	-0.704	-0.753	-0.209
H11	-0.534	-0.835	-1.300
H12	-0.710	-1.771	0.226
C13	-2.023	-0.045	0.057
H14	-2.882	-0.626	-0.319
H15	-2.023	0.932	-0.462
H16	-2.169	0.123	1.141

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0308	1.0315	2.4060	2.5814	2.7131	3.3764	1.4572	2.1765	2.4188	2.6518	3.3748	2.8793	3.9038	2.5499	3.2163
H2	1.0308		1.6963	3.3313	3.5784	3.6245	4.2095	2.0850	2.4668	2.7392	3.1296	3.7294	2.6229	3.6625	2.0785	2.7869
H3	1.0315	1.6963		2.5367	2.7218	2.4117	3.6010	2.0825	2.6159	3.3315	3.5141	4.1864	3.8921	4.9306	3.5421	4.1245
C4	2.4060	3.3313	2.5367		1.1050	1.1062	1.1038	1.5171	2.1569	2.4907	2.6425	2.7392	3.8526	4.6705	4.1437	4.1936
H5	2.5814	3.5784	2.7218	1.1050		1.7963	1.8039	2.1348	3.0641	2.7328	2.4134	3.1342	4.1044	4.8153	4.2356	4.6889
H6	2.7131	3.6245	2.4117	1.1062	1.7963		1.7939	2.1776	2.5078	3.4661	3.6810	3.7398	4.6896	5.6031	4.8759	4.8843
H7	3.3764	4.2095	3.6010	1.1038	1.8039	1.7939		2.1710	2.5050	2.7190	2.9504	2.5022	4.1692	4.8365	4.7018	4.4471
C8	1.4572	2.0850	2.0825	1.5171	2.1348	2.1776	2.1710		1.1225	1.5247	2.1279	2.1530	2.5237	3.4921	2.7913	2.7638
H9	2.1765	2.4668	2.6159	2.1569	3.0641	2.5078	2.5050	1.1225		2.1465	3.0459	2.4255	2.8036	3.7864	3.2403	2.5859
C10	2.4188	2.7392	3.3315	2.4907	2.7328	3.4661	2.7190	1.5247	2.1465		1.1073	1.1076	1.5208	2.1853	2.1549	2.1766
H11	2.6518	3.1296	3.5141	2.6425	2.4134	3.6810	2.9504	2.1279	3.0459	1.1073		1.7991	2.1638	2.5532	2.4581	3.0904
H12	3.3748	3.7294	4.1864	2.7392	3.1342	3.7398	2.5022	2.1530	2.4255	1.1076	1.7991		2.1757	2.5158	3.0830	2.5603
C13	2.8793	2.6229	3.8921	3.8526	4.1044	4.6896	4.1692	2.5237	2.8036	1.5208	2.1638	2.1757		1.1036	1.1057	1.1071
H14	3.9038	3.6625	4.9306	4.6705	4.8153	5.6031	4.8365	3.4921	3.7864	2.1853	2.5532	2.5158	1.1036		1.7848	1.7898
H15	2.5499	2.0785	3.5421	4.1437	4.2356	4.8759	4.7018	2.7913	3.2403	2.1549	2.4581	3.0830	1.1057	1.7848		1.8013
H16	3.2163	2.7869	4.1245	4.1936	4.6889	4.8843	4.4471	2.7638	2.5859	2.1766	3.0904	2.5603	1.1071	1.7898	1.8013

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	107.967	N1	C8	H9	114.446
N1	C8	C10	108.399	H2	N1	H3	110.680
H2	N1	C8	112.739	H3	N1	C8	112.482
C4	C8	H9	108.676	C4	C8	C10	109.935
H5	C4	H6	108.652	H5	C4	H7	109.511
H5	C4	C8	107.977	H6	C4	H7	108.531
H6	C4	C8	111.257	H7	C4	C8	110.876
C8	C10	H11	106.823	C8	C10	H12	108.717
C8	C10	C13	111.927	H9	C8	C10	107.380
C10	C13	H14	111.769	C10	C13	H15	109.239
C10	C13	H16	110.867	H11	C10	H12	108.638
H11	C10	C13	109.842	H12	C10	C13	110.763
H14	C13	H15	107.774	H14	C13	H16	108.118
H15	C13	H16	108.986

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

using model chemistry: LSDA/3-21G*

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	-0.648
2	H	0.278
3	H	0.275
4	C	-0.606
5	H	0.223
6	H	0.198
7	H	0.209
8	C	-0.120
9	H	0.170
10	C	-0.374
11	H	0.216
12	H	0.194
13	C	-0.641
14	H	0.215
15	H	0.210
16	H	0.202

	x	y	z	Total
	0.279	0.572	1.054	1.231
CHELPG
AIM
ESP

	x	y	z
x	8.191	0.080	-0.047
y	0.080	7.289	-0.131
z	-0.047	-0.131	6.316

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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