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	hartrees
Energy at 0K	-213.818312
Energy at 298.15K	-213.831095
HF Energy	-213.818312
Nuclear repulsion energy	194.599928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3455	0.25
2	A	3536	3380	0.47
3	A	3133	2995	37.36
4	A	3125	2988	35.85
5	A	3119	2982	32.31
6	A	3116	2979	44.47
7	A	3087	2951	7.76
8	A	3050	2916	41.04
9	A	3047	2913	12.50
10	A	3044	2910	31.64
11	A	2949	2819	68.75
12	A	1661	1588	41.48
13	A	1524	1457	7.91
14	A	1511	1444	10.70
15	A	1509	1443	0.25
16	A	1495	1430	3.69
17	A	1482	1417	1.57
18	A	1436	1373	5.74
19	A	1419	1357	10.02
20	A	1415	1352	7.90
21	A	1386	1325	12.25
22	A	1347	1288	1.50
23	A	1310	1252	1.66
24	A	1269	1213	1.31
25	A	1208	1155	2.39
26	A	1175	1123	9.32
27	A	1076	1028	1.75
28	A	1039	993	4.11
29	A	1023	978	3.96
30	A	1001	956	3.27
31	A	951	909	7.79
32	A	868	830	101.16
33	A	824	788	12.91
34	A	778	743	2.18
35	A	487	466	6.68
36	A	459	439	5.67
37	A	381	364	1.21
38	A	294	281	20.38
39	A	261	250	7.59
40	A	242	231	8.77
41	A	226	216	10.00
42	A	116	111	2.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.571	1.378	-0.235
H2	-0.203	1.943	0.090
H3	1.408	1.836	0.103
C4	1.768	-0.722	-0.009
H5	1.904	-0.766	-1.091
H6	2.639	-0.225	0.422
H7	1.739	-1.740	0.382
C8	0.486	0.025	0.325
H9	0.379	0.045	1.420
C10	-0.733	-0.702	-0.241
H11	-0.614	-0.776	-1.325
H12	-0.734	-1.721	0.153
C13	-2.066	-0.039	0.088
H14	-2.901	-0.650	-0.254
H15	-2.160	0.933	-0.397
H16	-2.179	0.104	1.165

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0122	1.0127	2.4282	2.6653	2.6975	3.3861	1.4664	2.1340	2.4544	2.6888	3.3844	3.0104	4.0203	2.7716	3.3386
H2	1.0122		1.6153	3.3169	3.6294	3.5897	4.1740	2.0514	2.3897	2.7177	3.0928	3.7029	2.7200	3.7577	2.2557	2.9058
H3	1.0127	1.6153		2.5858	2.9045	2.4209	3.6016	2.0443	2.4501	3.3381	3.5985	4.1523	3.9478	4.9876	3.7148	4.1233
C4	2.4282	3.3169	2.5858		1.0908	1.0917	1.0903	1.5216	2.1360	2.5121	2.7220	2.6987	3.8955	4.6759	4.2805	4.2004
H5	2.6653	3.6294	2.9045	1.0908		1.7666	1.7731	2.1542	3.0476	2.7714	2.5291	3.0687	4.2042	4.8784	4.4592	4.7452
H6	2.6975	3.5897	2.4209	1.0917	1.7666		1.7627	2.1698	2.4851	3.4695	3.7333	3.6994	4.7199	5.5969	5.0041	4.8861
H7	3.3861	4.1740	3.6016	1.0903	1.7731	1.7627		2.1656	2.4728	2.7528	3.0626	2.4836	4.1779	4.8084	4.7911	4.4007
C8	1.4664	2.0514	2.0443	1.5216	2.1542	2.1698	2.1656		1.1010	1.5277	2.1383	2.1366	2.5631	3.5013	2.8888	2.7954
H9	2.1340	2.3897	2.4501	2.1360	3.0476	2.4851	2.4728	1.1010		2.1343	3.0326	2.4420	2.7855	3.7476	3.2463	2.5718
C10	2.4544	2.7177	3.3381	2.5121	2.7714	3.4695	2.7528	1.5277	2.1343		1.0927	1.0928	1.5240	2.1683	2.1754	2.1718
H11	2.6888	3.0928	3.5985	2.7220	2.5291	3.7333	3.0626	2.1383	3.0326	1.0927		1.7582	2.1553	2.5279	2.4842	3.0695
H12	3.3844	3.7029	4.1523	2.6987	3.0687	3.6994	2.4836	2.1366	2.4420	1.0928	1.7582		2.1462	2.4512	3.0627	2.5382
C13	3.0104	2.7200	3.9478	3.8955	4.2042	4.7199	4.1779	2.5631	2.7855	1.5240	2.1553	2.1462		1.0898	1.0904	1.0923
H14	4.0203	3.7577	4.9876	4.6759	4.8784	5.5969	4.8084	3.5013	3.7476	2.1683	2.5279	2.4512	1.0898		1.7534	1.7613
H15	2.7716	2.2557	3.7148	4.2805	4.4592	5.0041	4.7911	2.8888	3.2463	2.1754	2.4842	3.0627	1.0904	1.7534		1.7684
H16	3.3386	2.9058	4.1233	4.2004	4.7452	4.8861	4.4007	2.7954	2.5718	2.1718	3.0695	2.5382	1.0923	1.7613	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.696	N1	C8	H9	111.646
N1	C8	C10	110.098	H2	N1	H3	105.823
H2	N1	C8	110.375	H3	N1	C8	109.741
C4	C8	H9	107.994	C4	C8	C10	110.941
H5	C4	H6	108.080	H5	C4	H7	108.772
H5	C4	C8	109.999	H6	C4	H7	107.770
H6	C4	C8	111.187	H7	C4	C8	110.938
C8	C10	H11	108.231	C8	C10	H12	108.096
C8	C10	C13	114.253	H9	C8	C10	107.456
C10	C13	H14	111.013	C10	C13	H15	111.549
C10	C13	H16	111.142	H11	C10	H12	107.114
H11	C10	C13	109.807	H12	C10	C13	109.090
H14	C13	H15	107.077	H14	C13	H16	107.641
H15	C13	H16	108.232

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.320
2	H	0.126
3	H	0.121
4	C	-0.287
5	H	0.096
6	H	0.085
7	H	0.086
8	C	0.011
9	H	0.086
10	C	-0.150
11	H	0.092
12	H	0.087
13	C	-0.304
14	H	0.097
15	H	0.089
16	H	0.087

	x	y	z	Total
	-0.003	0.133	1.170	1.178
CHELPG
AIM
ESP

	x	y	z
x	9.637	-0.075	-0.005
y	-0.075	8.556	0.032
z	-0.005	0.032	7.684

<r²>	149.905
(<r²>)^1/2	12.244

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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