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	hartrees
Energy at 0K	-213.692267
Energy at 298.15K	-213.704733
Nuclear repulsion energy	191.613410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3470	3452	0.05
2	A	3386	3368	3.57
3	A	3034	3018	40.63
4	A	3021	3005	51.71
5	A	3016	3000	23.64
6	A	3016	3000	56.97
7	A	2984	2968	9.43
8	A	2957	2941	35.90
9	A	2953	2937	47.79
10	A	2948	2932	21.31
11	A	2832	2817	84.79
12	A	1618	1610	44.33
13	A	1475	1467	9.25
14	A	1467	1459	6.03
15	A	1465	1458	3.61
16	A	1459	1451	4.78
17	A	1443	1435	0.63
18	A	1375	1367	10.57
19	A	1373	1366	2.11
20	A	1365	1358	3.00
21	A	1337	1330	21.97
22	A	1298	1291	6.12
23	A	1263	1256	2.98
24	A	1218	1211	0.77
25	A	1149	1143	2.65
26	A	1120	1114	5.90
27	A	1017	1011	3.60
28	A	989	984	4.22
29	A	982	976	4.46
30	A	955	950	2.36
31	A	900	896	8.54
32	A	821	816	102.20
33	A	782	778	20.45
34	A	741	737	5.91
35	A	468	466	8.76
36	A	439	437	5.09
37	A	364	362	1.37
38	A	279	277	37.26
39	A	245	244	1.51
40	A	220	219	10.88
41	A	217	216	1.43
42	A	105	105	1.41

Atom	x (Å)	y (Å)	z (Å)
N1	0.600	1.397	-0.235
H2	-0.200	1.972	0.050
H3	1.439	1.863	0.126
C4	1.791	-0.744	-0.002
H5	1.938	-0.803	-1.093
H6	2.672	-0.241	0.435
H7	1.755	-1.768	0.405
C8	0.492	0.022	0.326
H9	0.374	0.035	1.434
C10	-0.749	-0.692	-0.265
H11	-0.638	-0.726	-1.364
H12	-0.743	-1.736	0.095
C13	-2.103	-0.042	0.103
H14	-2.944	-0.642	-0.284
H15	-2.206	0.969	-0.326
H16	-2.227	0.036	1.197

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0253	1.0261	2.4609	2.7140	2.7249	3.4290	1.4888	2.1663	2.4862	2.7042	3.4247	3.0806	4.0882	2.8391	3.4488
H2	1.0253		1.6439	3.3679	3.6847	3.6460	4.2349	2.0879	2.4496	2.7379	3.0775	3.7485	2.7720	3.8043	2.2740	3.0293
H3	1.0261	1.6439		2.6342	2.9741	2.4588	3.6556	2.0801	2.4876	3.3865	3.6389	4.2097	4.0222	5.0647	3.7798	4.2338
C4	2.4609	3.3679	2.6342		1.1026	1.1040	1.1024	1.5428	2.1627	2.5543	2.7849	2.7233	3.9582	4.7443	4.3601	4.2650
H5	2.7140	3.6847	2.9741	1.1026		1.7850	1.7917	2.1875	3.0882	2.8147	2.5921	3.0783	4.2829	4.9516	4.5716	4.8271
H6	2.7249	3.6460	2.4588	1.1040	1.7850		1.7807	2.1977	2.5209	3.5206	3.7979	3.7432	4.7905	5.6755	5.0823	4.9655
H7	3.4290	4.2349	3.6556	1.1024	1.7917	1.7807		2.1916	2.4931	2.8068	3.1530	2.5175	4.2372	4.8809	4.8692	4.4426
C8	1.4888	2.0879	2.0801	1.5428	2.1875	2.1977	2.1916		1.1146	1.5492	2.1665	2.1615	2.6060	3.5526	2.9328	2.8556
H9	2.1663	2.4496	2.4876	2.1627	3.0882	2.5209	2.4931	1.1146		2.1626	3.0714	2.4858	2.8135	3.7973	3.2597	2.6118
C10	2.4862	2.7379	3.3865	2.5543	2.8147	3.5206	2.8068	1.5492	2.1626		1.1050	1.1052	1.5458	2.1953	2.2093	2.2025
H11	2.7042	3.0775	3.6389	2.7849	2.5921	3.7979	3.1530	2.1665	3.0714	1.1050		1.7776	2.1826	2.5473	2.5310	3.1087
H12	3.4247	3.7485	4.2097	2.7233	3.0783	3.7432	2.5175	2.1615	2.4858	1.1052	1.7776		2.1724	2.4871	3.1038	2.5608
C13	3.0806	2.7720	4.0222	3.9582	4.2829	4.7905	4.2372	2.6060	2.8135	1.5458	2.1826	2.1724		1.1025	1.1030	1.1044
H14	4.0882	3.8043	5.0647	4.7443	4.9516	5.6755	4.8809	3.5526	3.7973	2.1953	2.5473	2.4871	1.1025		1.7719	1.7797
H15	2.8391	2.2740	3.7798	4.3601	4.5716	5.0823	4.8692	2.9328	3.2597	2.2093	2.5310	3.1038	1.1030	1.7719		1.7865
H16	3.4488	3.0293	4.2338	4.2650	4.8271	4.9655	4.4426	2.8556	2.6118	2.2025	3.1087	2.5608	1.1044	1.7797	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.519	N1	C8	H9	111.823
N1	C8	C10	109.825	H2	N1	H3	106.525
H2	N1	C8	110.946	H3	N1	C8	110.249
C4	C8	H9	107.855	C4	C8	C10	111.399
H5	C4	H6	107.981	H5	C4	H7	108.694
H5	C4	C8	110.457	H6	C4	H7	107.622
H6	C4	C8	111.184	H7	C4	C8	110.793
C8	C10	H11	108.258	C8	C10	H12	107.863
C8	C10	C13	114.702	H9	C8	C10	107.427
C10	C13	H14	110.871	C10	C13	H15	111.954
C10	C13	H16	111.323	H11	C10	H12	107.079
H11	C10	C13	109.732	H12	C10	C13	108.929
H14	C13	H15	106.916	H14	C13	H16	107.498
H15	C13	H16	108.060

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

using model chemistry: BLYP/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	-0.594
2	H	0.268
3	H	0.267
4	C	-0.639
5	H	0.158
6	H	0.132
7	H	0.142
8	C	0.176
9	H	0.108
10	C	-0.096
11	H	0.145
12	H	0.129
13	C	-0.627
14	H	0.146
15	H	0.142
16	H	0.144

	x	y	z	Total
	-0.090	0.044	1.284	1.288
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>	155.237
(<r²>)^1/2	12.459

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

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

States and conformations

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