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	hartrees
Energy at 0K	-212.500021
Energy at 298.15K	-212.512684
Nuclear repulsion energy	194.231508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3531	3378	0.70
2	A	3431	3282	2.95
3	A	3155	3018	31.52
4	A	3145	3008	31.92
5	A	3136	3000	37.33
6	A	3132	2997	21.70
7	A	3114	2980	2.41
8	A	3068	2935	26.05
9	A	3060	2928	11.71
10	A	3058	2925	27.76
11	A	2941	2814	74.33
12	A	1709	1635	34.53
13	A	1583	1514	11.90
14	A	1561	1493	4.57
15	A	1556	1489	5.95
16	A	1546	1479	6.17
17	A	1523	1457	2.65
18	A	1449	1386	9.26
19	A	1442	1380	16.47
20	A	1419	1358	5.55
21	A	1406	1345	18.33
22	A	1364	1305	1.53
23	A	1331	1273	3.39
24	A	1277	1221	0.77
25	A	1220	1167	2.17
26	A	1166	1115	1.46
27	A	1075	1028	8.40
28	A	1041	996	4.05
29	A	1027	982	2.31
30	A	1019	975	5.81
31	A	947	906	5.41
32	A	838	802	9.48
33	A	795	760	15.68
34	A	707	677	148.73
35	A	471	451	3.71
36	A	456	436	14.73
37	A	375	359	0.19
38	A	327	313	14.61
39	A	253	242	6.38
40	A	237	226	3.15
41	A	198	190	43.29
42	A	103	99	7.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.509	1.372	-0.217
H2	-0.256	1.952	0.131
H3	1.400	1.841	-0.036
C4	1.787	-0.683	-0.028
H5	1.885	-0.648	-1.117
H6	2.652	-0.180	0.418
H7	1.784	-1.725	0.303
C8	0.483	0.015	0.363
H9	0.389	0.006	1.465
C10	-0.716	-0.740	-0.225
H11	-0.562	-0.801	-1.307
H12	-0.726	-1.757	0.184
C13	-2.051	-0.042	0.068
H14	-2.893	-0.632	-0.304
H15	-2.078	0.932	-0.429
H16	-2.186	0.104	1.146

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0215	1.0227	2.4277	2.6043	2.7210	3.3897	1.4765	2.1711	2.4421	2.6564	3.3884	2.9384	3.9497	2.6333	3.2758
H2	1.0215		1.6682	3.3383	3.5918	3.6172	4.2086	2.0862	2.4462	2.7542	3.1207	3.7391	2.6830	3.7172	2.1620	2.8578
H3	1.0227	1.6682		2.5538	2.7566	2.4203	3.6028	2.0817	2.5775	3.3429	3.5275	4.1852	3.9322	4.9615	3.6165	4.1559
C4	2.4277	3.3383	2.5538		1.0935	1.0956	1.0935	1.5300	2.1587	2.5113	2.6772	2.7415	3.8923	4.6886	4.2085	4.2171
H5	2.6043	3.5918	2.7566	1.0935		1.7786	1.7856	2.1436	3.0549	2.7509	2.4589	3.1212	4.1546	4.8467	4.3216	4.7178
H6	2.7210	3.6172	2.4203	1.0956	1.7786		1.7759	2.1779	2.5000	3.4740	3.7001	3.7354	4.7175	5.6100	4.9325	4.9004
H7	3.3897	4.2086	3.6028	1.0935	1.7856	1.7759		2.1733	2.5082	2.7383	2.9922	2.5132	4.1945	4.8414	4.7450	4.4515
C8	1.4765	2.0862	2.0817	1.5300	2.1436	2.1779	2.1733		1.1061	1.5346	2.1329	2.1532	2.5519	3.5021	2.8340	2.7831
H9	2.1711	2.4462	2.5775	2.1587	3.0549	2.5000	2.5082	1.1061		2.1531	3.0403	2.4482	2.8122	3.7830	3.2462	2.5969
C10	2.4421	2.7542	3.3429	2.5113	2.7509	3.4740	2.7383	1.5346	2.1531		1.0949	1.0963	1.5348	2.1814	2.1667	2.1803
H11	2.6564	3.1207	3.5275	2.6772	2.4589	3.7001	2.9922	2.1329	3.0403	1.0949		1.7798	2.1643	2.5437	2.4642	3.0780
H12	3.3884	3.7391	4.1852	2.7415	3.1212	3.7354	2.5132	2.1532	2.4482	1.0963	1.7798		2.1704	2.4900	3.0720	2.5535
C13	2.9384	2.6830	3.9322	3.8923	4.1546	4.7175	4.1945	2.5519	2.8122	1.5348	2.1643	2.1704		1.0937	1.0939	1.0959
H14	3.9497	3.7172	4.9615	4.6886	4.8467	5.6100	4.8414	3.5021	3.7830	2.1814	2.5437	2.4900	1.0937		1.7679	1.7729
H15	2.6333	2.1620	3.6165	4.2085	4.3216	4.9325	4.7450	2.8340	3.2462	2.1667	2.4642	3.0720	1.0939	1.7679		1.7827
H16	3.2758	2.8578	4.1559	4.2171	4.7178	4.9004	4.4515	2.7831	2.5969	2.1803	3.0780	2.5535	1.0959	1.7729	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	107.690	N1	C8	H9	113.649
N1	C8	C10	108.378	H2	N1	H3	109.388
H2	N1	C8	111.969	H3	N1	C8	111.518
C4	C8	H9	108.892	C4	C8	C10	110.065
H5	C4	H6	108.682	H5	C4	H7	109.462
H5	C4	C8	108.443	H6	C4	H7	108.437
H6	C4	C8	111.010	H7	C4	C8	110.772
C8	C10	H11	107.236	C8	C10	H12	108.709
C8	C10	C13	112.484	H9	C8	C10	108.148
C10	C13	H14	111.064	C10	C13	H15	109.891
C10	C13	H16	110.842	H11	C10	H12	108.628
H11	C10	C13	109.642	H12	C10	C13	110.034
H14	C13	H15	107.828	H14	C13	H16	108.131
H15	C13	H16	109.000

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

using model chemistry: B1B95/3-21G

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	-0.674
2	H	0.276
3	H	0.273
4	C	-0.579
5	H	0.220
6	H	0.193
7	H	0.202
8	C	-0.118
9	H	0.177
10	C	-0.377
11	H	0.218
12	H	0.194
13	C	-0.615
14	H	0.208
15	H	0.207
16	H	0.196

	x	y	z	Total
	0.225	0.381	1.203	1.282
CHELPG
AIM
ESP

	x	y	z
x	7.955	0.049	-0.030
y	0.049	7.085	-0.087
z	-0.030	-0.087	6.090

<r²>	148.951
(<r²>)^1/2	12.205

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

using model chemistry: B1B95/3-21G

States and conformations

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