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	hartrees
Energy at 0K	-213.780261
Energy at 298.15K	-213.792908
Nuclear repulsion energy	194.155250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3617	3466	0.65
2	A	3533	3385	0.91
3	A	3144	3013	35.21
4	A	3135	3004	37.17
5	A	3129	2998	30.77
6	A	3128	2998	41.28
7	A	3097	2968	7.62
8	A	3054	2926	40.40
9	A	3049	2922	7.96
10	A	3048	2921	37.80
11	A	2949	2826	68.95
12	A	1643	1574	41.85
13	A	1487	1425	8.74
14	A	1479	1418	1.13
15	A	1477	1415	8.53
16	A	1470	1409	4.39
17	A	1457	1397	0.69
18	A	1420	1361	5.64
19	A	1393	1335	15.74
20	A	1389	1331	7.11
21	A	1369	1312	10.40
22	A	1321	1266	1.32
23	A	1289	1236	1.92
24	A	1252	1200	0.82
25	A	1198	1148	4.08
26	A	1159	1111	7.33
27	A	1081	1036	0.92
28	A	1040	996	3.65
29	A	1013	971	4.61
30	A	974	933	2.59
31	A	949	910	6.53
32	A	851	815	92.82
33	A	817	783	10.11
34	A	766	734	3.05
35	A	479	459	6.58
36	A	453	434	5.70
37	A	374	358	1.46
38	A	282	270	30.99
39	A	252	241	0.25
40	A	223	214	1.96
41	A	219	209	11.70
42	A	104	100	1.48

Atom	x (Å)	y (Å)	z (Å)
N1	0.567	1.376	-0.233
H2	-0.224	1.937	0.064
H3	1.398	1.848	0.111
C4	1.772	-0.719	-0.006
H5	1.915	-0.768	-1.093
H6	2.645	-0.212	0.428
H7	1.747	-1.740	0.393
C8	0.486	0.024	0.323
H9	0.373	0.038	1.426
C10	-0.732	-0.697	-0.251
H11	-0.615	-0.753	-1.343
H12	-0.726	-1.730	0.128
C13	-2.065	-0.044	0.095
H14	-2.905	-0.647	-0.272
H15	-2.163	0.950	-0.361
H16	-2.185	0.064	1.182

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0147	1.0154	2.4268	2.6744	2.6972	3.3901	1.4642	2.1405	2.4467	2.6765	3.3833	3.0090	4.0187	2.7662	3.3616
H2	1.0147		1.6244	3.3231	3.6378	3.6030	4.1853	2.0570	2.4124	2.7014	3.0613	3.7016	2.7050	3.7390	2.2169	2.9335
H3	1.0154	1.6244		2.5969	2.9266	2.4295	3.6167	2.0507	2.4612	3.3387	3.5965	4.1608	3.9461	4.9885	3.7021	4.1433
C4	2.4268	3.3231	2.5969		1.0977	1.0986	1.0971	1.5216	2.1403	2.5165	2.7368	2.6986	3.8976	4.6854	4.2891	4.2057
H5	2.6744	3.6378	2.9266	1.0977		1.7768	1.7839	2.1628	3.0619	2.7791	2.5431	3.0646	4.2164	4.8910	4.4855	4.7628
H6	2.6972	3.6030	2.4295	1.0986	1.7768		1.7730	2.1747	2.4939	3.4788	3.7498	3.7092	4.7249	5.6109	5.0089	4.8967
H7	3.3901	4.1853	3.6167	1.0971	1.7839	1.7730		2.1698	2.4732	2.7656	3.0933	2.4873	4.1831	4.8247	4.8056	4.3981
C8	1.4642	2.0570	2.0507	1.5216	2.1628	2.1747	2.1698		1.1087	1.5273	2.1431	2.1405	2.5620	3.5073	2.8880	2.8060
H9	2.1405	2.4124	2.4612	2.1403	3.0619	2.4939	2.4732	1.1087		2.1387	3.0448	2.4531	2.7794	3.7550	3.2337	2.5703
C10	2.4467	2.7014	3.3387	2.5165	2.7791	3.4788	2.7656	1.5273	2.1387		1.0997	1.0997	1.5240	2.1734	2.1847	2.1782
H11	2.6765	3.0613	3.5965	2.7368	2.5431	3.7498	3.0933	2.1431	3.0448	1.0997		1.7687	2.1611	2.5294	2.5021	3.0833
H12	3.3833	3.7016	4.1608	2.6986	3.0646	3.7092	2.4873	2.1405	2.4531	1.0997	1.7687		2.1529	2.4656	3.0796	2.5414
C13	3.0090	2.7050	3.9461	3.8976	4.2164	4.7249	4.1831	2.5620	2.7794	1.5240	2.1611	2.1529		1.0970	1.0979	1.0993
H14	4.0187	3.7390	4.9885	4.6854	4.8910	5.6109	4.8247	3.5073	3.7550	2.1734	2.5294	2.4656	1.0970		1.7634	1.7717
H15	2.7662	2.2169	3.7021	4.2891	4.4855	5.0089	4.8056	2.8880	3.2337	2.1847	2.5021	3.0796	1.0979	1.7634		1.7790
H16	3.3616	2.9335	4.1433	4.2057	4.7628	4.8967	4.3981	2.8060	2.5703	2.1782	3.0833	2.5414	1.0993	1.7717	1.7790

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.724	N1	C8	H9	111.855
N1	C8	C10	109.726	H2	N1	H3	106.292
H2	N1	C8	110.853	H3	N1	C8	110.279
C4	C8	H9	107.894	C4	C8	C10	111.252
H5	C4	H6	107.999	H5	C4	H7	108.729
H5	C4	C8	110.274	H6	C4	H7	107.700
H6	C4	C8	111.170	H7	C4	C8	110.865
C8	C10	H11	108.231	C8	C10	H12	108.027
C8	C10	C13	114.198	H9	C8	C10	107.393
C10	C13	H14	110.989	C10	C13	H15	111.834
C10	C13	H16	111.231	H11	C10	H12	107.063
H11	C10	C13	109.855	H12	C10	C13	109.213
H14	C13	H15	106.908	H14	C13	H16	107.546
H15	C13	H16	108.123

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.115
2	H	-0.042
3	H	-0.039
4	C	0.679
5	H	-0.044
6	H	-0.163
7	H	-0.127
8	C	-0.022
9	H	-0.362
10	C	0.767
11	H	-0.276
12	H	-0.275
13	C	0.433
14	H	-0.150
15	H	-0.142
16	H	-0.123

	x	y	z	Total
	-0.059	0.046	1.193	1.195
CHELPG
AIM
ESP

	x	y	z
x	10.219	-0.082	-0.041
y	-0.082	9.167	-0.012
z	-0.041	-0.012	8.402

<r²>	150.710
(<r²>)^1/2	12.276

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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