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	hartrees
Energy at 0K	-213.773058
Energy at 298.15K	-213.785734
Nuclear repulsion energy	194.214384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3649	3473	1.12
2	A	3557	3386	0.44
3	A	3154	3002	32.37
4	A	3143	2992	37.48
5	A	3137	2986	31.52
6	A	3136	2985	41.84
7	A	3105	2955	7.90
8	A	3061	2914	33.72
9	A	3058	2910	18.25
10	A	3057	2910	38.23
11	A	2950	2808	76.20
12	A	1673	1592	55.51
13	A	1517	1444	11.15
14	A	1507	1435	3.63
15	A	1505	1433	8.44
16	A	1499	1426	5.61
17	A	1483	1411	1.13
18	A	1432	1363	6.58
19	A	1416	1348	14.70
20	A	1412	1344	10.00
21	A	1389	1322	15.75
22	A	1338	1273	1.97
23	A	1304	1241	2.04
24	A	1260	1200	0.81
25	A	1204	1146	4.05
26	A	1171	1114	8.60
27	A	1079	1027	1.84
28	A	1040	990	5.63
29	A	1022	972	3.66
30	A	986	938	3.88
31	A	951	905	5.72
32	A	852	811	104.39
33	A	816	777	26.11
34	A	774	736	4.64
35	A	482	459	8.33
36	A	455	433	5.95
37	A	376	358	1.28
38	A	291	277	36.92
39	A	256	244	0.05
40	A	231	219	5.19
41	A	222	211	11.99
42	A	108	103	1.42

Atom	x (Å)	y (Å)	z (Å)
N1	0.572	1.375	-0.230
H2	-0.218	1.942	0.056
H3	1.408	1.845	0.099
C4	1.771	-0.721	-0.007
H5	1.910	-0.770	-1.091
H6	2.644	-0.221	0.424
H7	1.744	-1.740	0.388
C8	0.486	0.025	0.326
H9	0.375	0.037	1.426
C10	-0.733	-0.696	-0.250
H11	-0.615	-0.751	-1.338
H12	-0.728	-1.725	0.128
C13	-2.068	-0.043	0.093
H14	-2.904	-0.648	-0.268
H15	-2.169	0.944	-0.367
H16	-2.189	0.072	1.176

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0131	1.0137	2.4255	2.6707	2.6962	3.3856	1.4622	2.1378	2.4479	2.6758	3.3807	3.0145	4.0225	2.7777	3.3612
H2	1.0131		1.6294	3.3247	3.6326	3.6064	4.1856	2.0595	2.4200	2.7047	3.0583	3.7029	2.7139	3.7456	2.2314	2.9387
H3	1.0137	1.6294		2.5942	2.9163	2.4295	3.6127	2.0523	2.4690	3.3408	3.5916	4.1603	3.9560	4.9947	3.7176	4.1523
C4	2.4255	3.3247	2.5942		1.0939	1.0950	1.0934	1.5231	2.1401	2.5160	2.7325	2.6963	3.9004	4.6835	4.2926	4.2089
H5	2.6707	3.6326	2.9163	1.0939		1.7707	1.7775	2.1605	3.0570	2.7749	2.5375	3.0591	4.2143	4.8861	4.4830	4.7596
H6	2.6962	3.6064	2.4295	1.0950	1.7707		1.7666	2.1744	2.4945	3.4765	3.7431	3.7043	4.7278	5.6082	5.0149	4.9006
H7	3.3856	4.1856	3.6127	1.0934	1.7775	1.7666		2.1689	2.4723	2.7630	3.0863	2.4855	4.1837	4.8201	4.8050	4.4019
C8	1.4622	2.0595	2.0523	1.5231	2.1605	2.1744	2.1689		1.1059	1.5289	2.1413	2.1394	2.5662	3.5076	2.8936	2.8077
H9	2.1378	2.4200	2.4690	2.1401	3.0570	2.4945	2.4723	1.1059		2.1384	3.0402	2.4509	2.7844	3.7541	3.2416	2.5765
C10	2.4479	2.7047	3.3408	2.5160	2.7749	3.4765	2.7630	1.5289	2.1384		1.0963	1.0964	1.5255	2.1721	2.1829	2.1778
H11	2.6758	3.0583	3.5916	2.7325	2.5375	3.7431	3.0863	2.1413	3.0402	1.0963		1.7636	2.1593	2.5292	2.4961	3.0784
H12	3.3807	3.7029	4.1603	2.6963	3.0591	3.7043	2.4855	2.1394	2.4509	1.0964	1.7636		2.1513	2.4608	3.0737	2.5426
C13	3.0145	2.7139	3.9560	3.9004	4.2143	4.7278	4.1837	2.5662	2.7844	1.5255	2.1593	2.1513		1.0933	1.0940	1.0955
H14	4.0225	3.7456	4.9947	4.6835	4.8861	5.6082	4.8201	3.5076	3.7541	2.1721	2.5292	2.4608	1.0933		1.7569	1.7650
H15	2.7777	2.2314	3.7176	4.2926	4.4830	5.0149	4.8050	2.8936	3.2416	2.1829	2.4961	3.0737	1.0940	1.7569		1.7727
H16	3.3612	2.9387	4.1523	4.2089	4.7596	4.9006	4.4019	2.8077	2.5765	2.1778	3.0784	2.5426	1.0955	1.7650	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.667	N1	C8	H9	111.952
N1	C8	C10	109.831	H2	N1	H3	107.003
H2	N1	C8	111.322	H3	N1	C8	110.673
C4	C8	H9	107.931	C4	C8	C10	111.049
H5	C4	H6	107.990	H5	C4	H7	108.706
H5	C4	C8	110.210	H6	C4	H7	107.658
H6	C4	C8	111.260	H7	C4	C8	110.910
C8	C10	H11	108.171	C8	C10	H12	108.024
C8	C10	C13	114.311	H9	C8	C10	107.410
C10	C13	H14	111.004	C10	C13	H15	111.824
C10	C13	H16	111.323	H11	C10	H12	107.089
H11	C10	C13	109.805	H12	C10	C13	109.184
H14	C13	H15	106.874	H14	C13	H16	107.482
H15	C13	H16	108.116

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.605
2	H	0.289
3	H	0.288
4	C	-0.664
5	H	0.182
6	H	0.156
7	H	0.164
8	C	0.065
9	H	0.137
10	C	-0.177
11	H	0.176
12	H	0.157
13	C	-0.667
14	H	0.172
15	H	0.163
16	H	0.165

	x	y	z	Total
	-0.054	0.085	1.285	1.289
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	150.751
(<r²>)^1/2	12.278

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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