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	hartrees
Energy at 0K	-213.689950
Energy at 298.15K	-213.702504
Nuclear repulsion energy	194.754219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3453	0.02
2	A	3524	3375	0.74
3	A	3144	3011	29.09
4	A	3133	3001	32.83
5	A	3126	2993	21.60
6	A	3126	2993	44.08
7	A	3092	2961	9.51
8	A	3049	2920	33.66
9	A	3046	2917	26.77
10	A	3044	2915	15.28
11	A	2932	2808	69.80
12	A	1643	1573	38.28
13	A	1502	1438	6.04
14	A	1493	1430	2.01
15	A	1489	1426	5.63
16	A	1482	1420	2.29
17	A	1466	1404	0.55
18	A	1417	1357	5.21
19	A	1396	1337	13.90
20	A	1392	1333	4.45
21	A	1376	1318	8.82
22	A	1324	1268	4.38
23	A	1292	1237	1.82
24	A	1254	1201	0.55
25	A	1198	1147	1.79
26	A	1162	1112	10.98
27	A	1074	1028	0.72
28	A	1036	992	2.41
29	A	1008	965	5.82
30	A	974	933	1.92
31	A	951	911	11.94
32	A	866	829	104.15
33	A	815	780	2.15
34	A	763	731	1.76
35	A	468	448	5.88
36	A	446	428	5.87
37	A	361	346	2.20
38	A	283	271	27.24
39	A	241	230	0.06
40	A	223	214	3.62
41	A	210	201	14.44
42	A	97	93	1.11

Atom	x (Å)	y (Å)	z (Å)
N1	0.547	1.371	-0.237
H2	-0.231	1.925	0.104
H3	1.384	1.838	0.094
C4	1.774	-0.704	-0.013
H5	1.908	-0.737	-1.097
H6	2.643	-0.200	0.419
H7	1.757	-1.727	0.369
C8	0.486	0.026	0.331
H9	0.382	0.037	1.431
C10	-0.725	-0.712	-0.234
H11	-0.601	-0.791	-1.319
H12	-0.722	-1.731	0.165
C13	-2.056	-0.044	0.083
H14	-2.895	-0.644	-0.275
H15	-2.133	0.936	-0.396
H16	-2.185	0.094	1.161

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0132	1.0137	2.4214	2.6531	2.7002	3.3813	1.4611	2.1416	2.4407	2.6765	3.3762	2.9797	3.9885	2.7199	3.3241
H2	1.0132		1.6168	3.3078	3.6196	3.5871	4.1663	2.0416	2.3869	2.7036	3.0882	3.6894	2.6846	3.7203	2.2019	2.8793
H3	1.0137	1.6168		2.5739	2.8850	2.4169	3.5950	2.0357	2.4558	3.3249	3.5840	4.1448	3.9207	4.9602	3.6639	4.1132
C4	2.4214	3.3078	2.5739		1.0929	1.0939	1.0922	1.5201	2.1378	2.5086	2.7112	2.7048	3.8872	4.6764	4.2543	4.2057
H5	2.6531	3.6196	2.8850	1.0929		1.7687	1.7757	2.1550	3.0524	2.7711	2.5190	3.0822	4.1934	4.8736	4.4296	4.7480
H6	2.7002	3.5871	2.4169	1.0939	1.7687		1.7662	2.1705	2.4875	3.4686	3.7270	3.7057	4.7130	5.5987	4.9762	4.8933
H7	3.3813	4.1663	3.5950	1.0922	1.7757	1.7662		2.1664	2.4761	2.7492	3.0475	2.4879	4.1780	4.8201	4.7762	4.4143
C8	1.4611	2.0416	2.0357	1.5201	2.1550	2.1705	2.1664		1.1050	1.5263	2.1377	2.1390	2.5545	3.4993	2.8659	2.7978
H9	2.1416	2.3869	2.4558	2.1378	3.0524	2.4875	2.4761	1.1050		2.1352	3.0355	2.4392	2.7870	3.7572	3.2360	2.5823
C10	2.4407	2.7036	3.3249	2.5086	2.7711	3.4686	2.7492	1.5263	2.1352		1.0951	1.0951	1.5222	2.1713	2.1731	2.1741
H11	2.6765	3.0882	3.5840	2.7112	2.5190	3.7270	3.0475	2.1377	3.0355	1.0951		1.7615	2.1544	2.5248	2.4863	3.0732
H12	3.3762	3.6894	4.1448	2.7048	3.0822	3.7057	2.4879	2.1390	2.4392	1.0951	1.7615		2.1524	2.4695	3.0690	2.5422
C13	2.9797	2.6846	3.9207	3.8872	4.1934	4.7130	4.1780	2.5545	2.7870	1.5222	2.1544	2.1524		1.0921	1.0930	1.0945
H14	3.9885	3.7203	4.9602	4.6764	4.8736	5.5987	4.8201	3.4993	3.7572	2.1713	2.5248	2.4695	1.0921		1.7576	1.7640
H15	2.7199	2.2019	3.6639	4.2543	4.4296	4.9762	4.7762	2.8659	3.2360	2.1731	2.4863	3.0690	1.0930	1.7576		1.7708
H16	3.3241	2.8793	4.1132	4.2057	4.7480	4.8933	4.4143	2.7978	2.5823	2.1741	3.0732	2.5422	1.0945	1.7640	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.614	N1	C8	H9	112.405
N1	C8	C10	109.551	H2	N1	H3	105.816
H2	N1	C8	109.882	H3	N1	C8	109.357
C4	C8	H9	108.008	C4	C8	C10	110.869
H5	C4	H6	107.961	H5	C4	H7	108.712
H5	C4	C8	110.051	H6	C4	H7	107.791
H6	C4	C8	111.226	H7	C4	C8	110.996
C8	C10	H11	108.138	C8	C10	H12	108.249
C8	C10	C13	113.850	H9	C8	C10	107.397
C10	C13	H14	111.241	C10	C13	H15	111.333
C10	C13	H16	111.325	H11	C10	H12	107.077
H11	C10	C13	109.724	H12	C10	C13	109.571
H14	C13	H15	107.093	H14	C13	H16	107.558
H15	C13	H16	108.094

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.546
2	H	0.235
3	H	0.233
4	C	-0.400
5	H	0.134
6	H	0.114
7	H	0.122
8	C	0.036
9	H	0.066
10	C	-0.165
11	H	0.114
12	H	0.102
13	C	-0.421
14	H	0.126
15	H	0.129
16	H	0.120

	x	y	z	Total
	0.018	0.174	1.108	1.121
CHELPG
AIM
ESP

	x	y	z
x	8.815	-0.000	0.020
y	-0.000	7.813	0.008
z	0.020	0.008	6.832

<r²>	149.113
(<r²>)^1/2	12.211

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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