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	hartrees
Energy at 0K	-213.893166
Energy at 298.15K	-213.905851
HF Energy	-213.893166
Nuclear repulsion energy	193.879053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3571	3455	0.68
2	A	3497	3383	0.93
3	A	3094	2994	38.69
4	A	3084	2984	40.82
5	A	3079	2979	55.75
6	A	3078	2978	14.33
7	A	3046	2947	9.00
8	A	3022	2924	30.50
9	A	3020	2922	38.02
10	A	3014	2916	15.51
11	A	2910	2816	65.95
12	A	1657	1603	38.49
13	A	1510	1461	8.34
14	A	1500	1451	8.24
15	A	1500	1451	0.04
16	A	1493	1444	4.56
17	A	1478	1430	0.67
18	A	1415	1369	7.70
19	A	1412	1366	2.34
20	A	1409	1363	6.79
21	A	1381	1336	17.70
22	A	1343	1299	2.92
23	A	1302	1259	2.08
24	A	1257	1216	1.39
25	A	1189	1151	2.67
26	A	1159	1122	6.81
27	A	1055	1020	3.45
28	A	1022	989	5.61
29	A	1015	982	2.18
30	A	985	953	2.50
31	A	932	902	6.11
32	A	843	816	84.14
33	A	807	781	21.90
34	A	767	742	5.31
35	A	482	467	7.46
36	A	454	439	5.28
37	A	375	363	1.39
38	A	283	274	27.85
39	A	257	249	0.56
40	A	227	220	0.59
41	A	224	217	14.20
42	A	114	110	1.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.578	1.383	-0.228
H2	-0.206	1.957	0.058
H3	1.419	1.849	0.090
C4	1.774	-0.729	-0.005
H5	1.916	-0.782	-1.086
H6	2.644	-0.229	0.426
H7	1.744	-1.744	0.392
C8	0.487	0.024	0.323
H9	0.375	0.035	1.419
C10	-0.736	-0.696	-0.253
H11	-0.623	-0.747	-1.339
H12	-0.733	-1.724	0.119
C13	-2.075	-0.042	0.095
H14	-2.908	-0.641	-0.275
H15	-2.170	0.949	-0.351
H16	-2.198	0.059	1.176

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0123	1.0129	2.4380	2.6860	2.7008	3.3952	1.4698	2.1378	2.4601	2.6860	3.3902	3.0292	4.0313	2.7845	3.3808
H2	1.0123		1.6288	3.3378	3.6485	3.6102	4.1972	2.0709	2.4258	2.7238	3.0719	3.7193	2.7379	3.7638	2.2455	2.9707
H3	1.0129	1.6288		2.6046	2.9240	2.4352	3.6208	2.0629	2.4795	3.3530	3.5989	4.1712	3.9736	5.0060	3.7264	4.1795
C4	2.4380	3.3378	2.6046		1.0909	1.0922	1.0905	1.5270	2.1377	2.5228	2.7431	2.6999	3.9113	4.6904	4.2998	4.2180
H5	2.6860	3.6485	2.9240	1.0909		1.7663	1.7722	2.1626	3.0520	2.7819	2.5525	3.0594	4.2278	4.8938	4.4979	4.7695
H6	2.7008	3.6102	2.4352	1.0922	1.7663		1.7626	2.1739	2.4906	3.4791	3.7490	3.7055	4.7341	5.6108	5.0159	4.9076
H7	3.3952	4.1972	3.6208	1.0905	1.7722	1.7626		2.1707	2.4688	2.7692	3.0976	2.4923	4.1920	4.8274	4.8087	4.4051
C8	1.4698	2.0709	2.0629	1.5270	2.1626	2.1739	2.1707		1.1012	1.5318	2.1418	2.1410	2.5731	3.5107	2.8927	2.8172
H9	2.1378	2.4258	2.4795	2.1377	3.0520	2.4906	2.4688	1.1012		2.1359	3.0345	2.4511	2.7855	3.7551	3.2310	2.5839
C10	2.4601	2.7238	3.3530	2.5228	2.7819	3.4791	2.7692	1.5318	2.1359		1.0928	1.0930	1.5300	2.1722	2.1839	2.1787
H11	2.6860	3.0719	3.5989	2.7431	2.5525	3.7490	3.0976	2.1418	3.0345	1.0928		1.7583	2.1587	2.5220	2.4984	3.0743
H12	3.3902	3.7193	4.1712	2.6999	3.0594	3.7055	2.4923	2.1410	2.4511	1.0930	1.7583		2.1515	2.4611	3.0704	2.5376
C13	3.0292	2.7379	3.9736	3.9113	4.2278	4.7341	4.1920	2.5731	2.7855	1.5300	2.1587	2.1515		1.0905	1.0909	1.0925
H14	4.0313	3.7638	5.0060	4.6904	4.8938	5.6108	4.8274	3.5107	3.7551	2.1722	2.5220	2.4611	1.0905		1.7546	1.7610
H15	2.7845	2.2455	3.7264	4.2998	4.4979	5.0159	4.8087	2.8927	3.2310	2.1839	2.4984	3.0704	1.0909	1.7546		1.7676
H16	3.3808	2.9707	4.1795	4.2180	4.7695	4.9076	4.4051	2.8172	2.5839	2.1787	3.0743	2.5376	1.0925	1.7610	1.7676

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.874	N1	C8	H9	111.706
N1	C8	C10	110.074	H2	N1	H3	107.080
H2	N1	C8	111.776	H3	N1	C8	111.049
C4	C8	H9	107.752	C4	C8	C10	111.130
H5	C4	H6	108.006	H5	C4	H7	108.672
H5	C4	C8	110.284	H6	C4	H7	107.712
H6	C4	C8	111.106	H7	C4	C8	110.955
C8	C10	H11	108.220	C8	C10	H12	108.145
C8	C10	C13	114.366	H9	C8	C10	107.292
C10	C13	H14	110.863	C10	C13	H15	111.776
C10	C13	H16	111.267	H11	C10	H12	107.111
H11	C10	C13	109.659	H12	C10	C13	109.086
H14	C13	H15	107.086	H14	C13	H16	107.546
H15	C13	H16	108.103

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

using model chemistry: B3LYPultrafine/aug-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	-0.574
2	H	0.029
3	H	0.014
4	C	-0.907
5	H	0.189
6	H	0.149
7	H	0.179
8	C	0.919
9	H	0.168
10	C	-0.302
11	H	0.207
12	H	0.150
13	C	-0.755
14	H	0.142
15	H	0.202
16	H	0.190

	x	y	z	Total
	-0.060	0.030	1.176	1.178
CHELPG
AIM
ESP

	x	y	z
x	10.333	-0.083	-0.046
y	-0.083	9.287	-0.015
z	-0.046	-0.015	8.504

<r²>	151.709
(<r²>)^1/2	12.317

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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