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	hartrees
Energy at 0K	-212.389212
Energy at 298.15K	-212.401861
HF Energy	-212.389212
Nuclear repulsion energy	193.943245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3544	3414	0.32
2	A	3444	3317	2.41
3	A	3158	3042	29.71
4	A	3145	3030	33.35
5	A	3138	3023	33.20
6	A	3134	3019	21.14
7	A	3116	3002	1.34
8	A	3070	2957	24.90
9	A	3062	2949	11.24
10	A	3059	2947	27.08
11	A	2939	2831	75.60
12	A	1719	1656	35.82
13	A	1576	1518	12.38
14	A	1565	1507	5.00
15	A	1559	1501	6.11
16	A	1551	1494	6.49
17	A	1526	1470	3.09
18	A	1450	1397	2.88
19	A	1447	1394	26.43
20	A	1427	1375	4.61
21	A	1415	1363	19.04
22	A	1372	1322	1.28
23	A	1338	1289	3.56
24	A	1286	1239	0.71
25	A	1225	1180	2.14
26	A	1173	1130	1.74
27	A	1077	1038	7.40
28	A	1049	1010	4.84
29	A	1036	998	2.85
30	A	1024	987	6.54
31	A	953	918	4.83
32	A	842	811	9.27
33	A	794	765	17.75
34	A	711	685	151.92
35	A	480	462	7.12
36	A	457	440	11.05
37	A	379	365	0.29
38	A	296	285	24.00
39	A	261	252	2.28
40	A	242	233	4.29
41	A	204	196	36.70
42	A	88	84	7.94

Atom	x (Å)	y (Å)	z (Å)
N1	0.626	1.388	-0.224
H2	-0.173	1.982	0.020
H3	1.471	1.853	0.133
C4	1.760	-0.757	-0.015
H5	1.864	-0.768	-1.105
H6	2.650	-0.283	0.415
H7	1.699	-1.786	0.356
C8	0.488	0.018	0.346
H9	0.378	0.003	1.448
C10	-0.744	-0.685	-0.254
H11	-0.608	-0.710	-1.341
H12	-0.749	-1.717	0.118
C13	-2.101	-0.026	0.091
H14	-2.933	-0.594	-0.338
H15	-2.160	0.987	-0.315
H16	-2.242	0.014	1.178

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0255	1.0282	2.4352	2.6375	2.7014	3.4002	1.4903	2.1852	2.4850	2.6781	3.4131	3.0881	4.0755	2.8167	3.4761
H2	1.0255		1.6532	3.3525	3.6025	3.6411	4.2205	2.0972	2.5012	2.7407	3.0472	3.7442	2.7842	3.7918	2.2469	3.0810
H3	1.0282	1.6532		2.6304	2.9255	2.4562	3.6529	2.0924	2.5189	3.3906	3.6144	4.2039	4.0361	5.0601	3.7597	4.2734
C4	2.4352	3.3525	2.6304		1.0943	1.0971	1.0953	1.5329	2.1513	2.5158	2.7144	2.6895	3.9303	4.7066	4.3010	4.2466
H5	2.6375	3.6025	2.9255	1.0943		1.7790	1.7877	2.1487	3.0524	2.7437	2.4840	3.0367	4.2066	4.8605	4.4607	4.7624
H6	2.7014	3.6411	2.4562	1.0971	1.7790		1.7796	2.1844	2.5123	3.4827	3.7264	3.7015	4.7688	5.6425	5.0287	4.9605
H7	3.4002	4.2205	3.6529	1.0953	1.7877	1.7796		2.1731	2.4775	2.7480	3.0601	2.4609	4.1957	4.8332	4.7995	4.4101
C8	1.4903	2.0972	2.0924	1.5329	2.1487	2.1844	2.1731		1.1070	1.5401	2.1400	2.1431	2.6014	3.5420	2.8963	2.8539
H9	2.1852	2.5012	2.5189	2.1513	3.0524	2.5123	2.4775	1.1070		2.1514	3.0429	2.4488	2.8257	3.8091	3.2432	2.6340
C10	2.4850	2.7407	3.3906	2.5158	2.7437	3.4827	2.7480	1.5401	2.1514		1.0956	1.0970	1.5473	2.1928	2.1925	2.1876
H11	2.6781	3.0472	3.6144	2.7144	2.4840	3.7264	3.0601	2.1400	3.0429	1.0956		1.7789	2.1783	2.5344	2.5181	3.0886
H12	3.4131	3.7442	4.2039	2.6895	3.0367	3.7015	2.4609	2.1431	2.4488	1.0970	1.7789		2.1642	2.4975	3.0807	2.5194
C13	3.0881	2.7842	4.0361	3.9303	4.2066	4.7688	4.1957	2.6014	2.8257	1.5473	2.1783	2.1642		1.0951	1.0938	1.0968
H14	4.0755	3.7918	5.0601	4.7066	4.8605	5.6425	4.8332	3.5420	3.8091	2.1928	2.5344	2.4975	1.0951		1.7602	1.7737
H15	2.8167	2.2469	3.7597	4.3010	4.4607	5.0287	4.7995	2.8963	3.2432	2.1925	2.5181	3.0807	1.0938	1.7602		1.7842
H16	3.4761	3.0810	4.2734	4.2466	4.7624	4.9605	4.4101	2.8539	2.6340	2.1876	3.0886	2.5194	1.0968	1.7737	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	107.309	N1	C8	H9	113.747
N1	C8	C10	110.163	H2	N1	H3	107.212
H2	N1	C8	111.607	H3	N1	C8	111.037
C4	C8	H9	108.074	C4	C8	C10	109.902
H5	C4	H6	108.546	H5	C4	H7	109.460
H5	C4	C8	108.595	H6	C4	H7	108.527
H6	C4	C8	111.238	H7	C4	C8	110.440
C8	C10	H11	107.362	C8	C10	H12	107.526
C8	C10	C13	114.824	H9	C8	C10	107.603
C10	C13	H14	111.007	C10	C13	H15	111.063
C10	C13	H16	110.495	H11	C10	H12	108.448
H11	C10	C13	109.834	H12	C10	C13	108.663
H14	C13	H15	107.053	H14	C13	H16	108.030
H15	C13	H16	109.074

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

using model chemistry: HSEh1PBE/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	-0.688
2	H	0.282
3	H	0.278
4	C	-0.598
5	H	0.226
6	H	0.199
7	H	0.207
8	C	-0.116
9	H	0.182
10	C	-0.391
11	H	0.225
12	H	0.201
13	C	-0.637
14	H	0.215
15	H	0.212
16	H	0.204

	x	y	z	Total
	0.131	0.379	1.215	1.279
CHELPG
AIM
ESP

	x	y	z
x	7.917	0.045	-0.001
y	0.045	7.060	-0.091
z	-0.001	-0.091	6.075

<r²>	149.687
(<r²>)^1/2	12.235

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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