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	hartrees
Energy at 0K	-213.492380
Energy at 298.15K	-213.504956
Nuclear repulsion energy	192.898344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3456	3399	1.91
2	A	3368	3313	5.38
3	A	3068	3018	31.14
4	A	3056	3006	36.17
5	A	3049	2999	24.79
6	A	3049	2998	46.83
7	A	3013	2964	10.74
8	A	2979	2930	27.94
9	A	2976	2927	37.68
10	A	2971	2922	16.45
11	A	2833	2787	85.62
12	A	1649	1622	34.37
13	A	1493	1469	8.30
14	A	1483	1458	3.05
15	A	1482	1457	4.01
16	A	1472	1448	3.51
17	A	1454	1430	0.71
18	A	1393	1370	6.02
19	A	1386	1363	5.85
20	A	1381	1358	8.92
21	A	1356	1333	14.12
22	A	1305	1284	4.89
23	A	1276	1255	1.58
24	A	1239	1219	0.21
25	A	1173	1154	1.39
26	A	1136	1117	9.76
27	A	1052	1034	1.00
28	A	1017	1000	2.49
29	A	998	982	7.56
30	A	962	946	3.19
31	A	938	922	20.84
32	A	862	848	103.06
33	A	802	788	1.99
34	A	754	741	1.93
35	A	469	461	7.65
36	A	445	438	5.65
37	A	365	359	0.53
38	A	302	297	39.72
39	A	256	252	0.94
40	A	229	226	8.39
41	A	226	222	8.19
42	A	108	106	2.01

Atom	x (Å)	y (Å)	z (Å)
N1	0.569	1.383	-0.243
H2	-0.223	1.940	0.099
H3	1.406	1.849	0.129
C4	1.784	-0.720	-0.009
H5	1.925	-0.757	-1.103
H6	2.664	-0.217	0.431
H7	1.759	-1.753	0.380
C8	0.490	0.026	0.330
H9	0.380	0.033	1.443
C10	-0.736	-0.704	-0.245
H11	-0.615	-0.766	-1.343
H12	-0.731	-1.741	0.141
C13	-2.079	-0.044	0.091
H14	-2.924	-0.648	-0.280
H15	-2.168	0.954	-0.374
H16	-2.208	0.074	1.182

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0274	1.0282	2.4403	2.6755	2.7213	3.4111	1.4752	2.1691	2.4619	2.6890	3.4059	3.0261	4.0408	2.7738	3.3852
H2	1.0274		1.6323	3.3344	3.6520	3.6197	4.2004	2.0555	2.4101	2.7158	3.0919	3.7167	2.7163	3.7600	2.2316	2.9319
H3	1.0282	1.6323		2.6010	2.9293	2.4382	3.6279	2.0503	2.4663	3.3544	3.6186	4.1788	3.9661	5.0156	3.7192	4.1625
C4	2.4403	3.3344	2.6010		1.1038	1.1053	1.1033	1.5319	2.1560	2.5311	2.7452	2.7184	3.9226	4.7162	4.3077	4.2411
H5	2.6755	3.6520	2.9293	1.1038		1.7862	1.7939	2.1745	3.0818	2.7968	2.5515	3.0940	4.2386	4.9199	4.4963	4.7958
H6	2.7213	3.6197	2.4382	1.1053	1.7862		1.7833	2.1902	2.5114	3.5011	3.7685	3.7331	4.7583	5.6498	5.0372	4.9387
H7	3.4111	4.2004	3.6279	1.1033	1.7939	1.7833		2.1855	2.4939	2.7774	3.0945	2.5012	4.2106	4.8562	4.8286	4.4403
C8	1.4752	2.0555	2.0503	1.5319	2.1745	2.1902	2.1855		1.1185	1.5391	2.1564	2.1568	2.5808	3.5331	2.9024	2.8299
H9	2.1691	2.4101	2.4663	2.1560	3.0818	2.5114	2.4939	1.1185		2.1541	3.0648	2.4653	2.8069	3.7878	3.2626	2.6013
C10	2.4619	2.7158	3.3544	2.5311	2.7968	3.5011	2.7774	1.5391	2.1541		1.1064	1.1066	1.5335	2.1888	2.1950	2.1934
H11	2.6890	3.0919	3.6186	2.7452	2.5515	3.7685	3.0945	2.1564	3.0648	1.1064		1.7795	2.1729	2.5450	2.5123	3.1023
H12	3.4059	3.7167	4.1788	2.7184	3.0940	3.7331	2.5012	2.1568	2.4653	1.1066	1.7795		2.1682	2.4862	3.0978	2.5618
C13	3.0261	2.7163	3.9661	3.9226	4.2386	4.7583	4.2106	2.5808	2.8069	1.5335	2.1729	2.1682		1.1034	1.1043	1.1057
H14	4.0408	3.7600	5.0156	4.7162	4.9199	5.6498	4.8562	3.5331	3.7878	2.1888	2.5450	2.4862	1.1034		1.7740	1.7812
H15	2.7738	2.2316	3.7192	4.3077	4.4963	5.0372	4.8286	2.9024	3.2626	2.1950	2.5123	3.0978	1.1043	1.7740		1.7887
H16	3.3852	2.9319	4.1625	4.2411	4.7958	4.9387	4.4403	2.8299	2.6013	2.1934	3.1023	2.5618	1.1057	1.7812	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.472	N1	C8	H9	112.780
N1	C8	C10	109.497	H2	N1	H3	105.135
H2	N1	C8	109.128	H3	N1	C8	108.660
C4	C8	H9	107.852	C4	C8	C10	111.014
H5	C4	H6	107.906	H5	C4	H7	108.738
H5	C4	C8	110.123	H6	C4	H7	107.683
H6	C4	C8	111.267	H7	C4	C8	111.018
C8	C10	H11	108.085	C8	C10	H12	108.102
C8	C10	C13	114.261	H9	C8	C10	107.236
C10	C13	H14	111.162	C10	C13	H15	111.595
C10	C13	H16	111.389	H11	C10	H12	107.053
H11	C10	C13	109.730	H12	C10	C13	109.353
H14	C13	H15	106.940	H14	C13	H16	107.469
H15	C13	H16	108.070

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

using model chemistry: PBEPBEultrafine/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	-0.700
2	H	0.296
3	H	0.292
4	C	-0.481
5	H	0.169
6	H	0.146
7	H	0.154
8	C	0.002
9	H	0.113
10	C	-0.258
11	H	0.155
12	H	0.140
13	C	-0.501
14	H	0.161
15	H	0.160
16	H	0.152

	x	y	z	Total
	-0.024	0.220	1.256	1.275
CHELPG
AIM
ESP

	x	y	z
x	8.773	0.029	0.043
y	0.029	7.801	-0.017
z	0.043	-0.017	6.777

<r²>	151.852
(<r²>)^1/2	12.323

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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