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	hartrees
Energy at 0K	-212.396107
Energy at 298.15K	-212.409166
HF Energy	-212.396107
Nuclear repulsion energy	194.621428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3810	3462	0.71
2	A	3733	3392	0.04
3	A	3236	2940	81.75
4	A	3227	2932	53.61
5	A	3219	2924	77.82
6	A	3217	2923	30.96
7	A	3194	2902	6.28
8	A	3166	2877	26.40
9	A	3159	2870	41.64
10	A	3158	2869	34.55
11	A	3078	2796	72.94
12	A	1803	1638	50.93
13	A	1630	1481	7.33
14	A	1619	1471	0.10
15	A	1619	1471	8.05
16	A	1613	1465	2.72
17	A	1603	1457	0.18
18	A	1559	1416	4.73
19	A	1538	1398	8.76
20	A	1534	1394	7.91
21	A	1511	1373	14.15
22	A	1456	1323	4.30
23	A	1408	1279	1.69
24	A	1357	1233	1.52
25	A	1289	1171	2.78
26	A	1264	1149	15.71
27	A	1135	1031	5.13
28	A	1094	994	3.68
29	A	1092	992	2.53
30	A	1061	964	3.71
31	A	995	904	4.02
32	A	934	848	123.38
33	A	866	787	14.06
34	A	826	751	0.57
35	A	515	468	7.68
36	A	485	440	5.98
37	A	402	365	0.94
38	A	310	282	35.56
39	A	279	253	0.03
40	A	249	226	1.61
41	A	240	218	17.94
42	A	116	105	1.49

Atom	x (Å)	y (Å)	z (Å)
N1	0.667	1.380	-0.231
H2	-0.091	1.977	0.030
H3	1.489	1.803	0.159
C4	1.745	-0.780	-0.007
H5	1.871	-0.843	-1.083
H6	2.633	-0.317	0.412
H7	1.666	-1.784	0.395
C8	0.490	0.030	0.320
H9	0.391	0.060	1.406
C10	-0.760	-0.665	-0.248
H11	-0.651	-0.731	-1.325
H12	-0.772	-1.678	0.145
C13	-2.112	-0.015	0.092
H14	-2.933	-0.596	-0.313
H15	-2.197	0.980	-0.323
H16	-2.249	0.045	1.168

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		0.9994	1.0034	2.4241	2.6682	2.6759	3.3766	1.4694	2.1213	2.4942	2.7190	3.4004	3.1262	4.1076	2.8935	3.4986
H2	0.9994		1.5943	3.3122	3.6115	3.5818	4.1671	2.0530	2.4085	2.7403	3.0802	3.7196	2.8386	3.8496	2.3573	3.1119
H3	1.0034	1.5943		2.6008	2.9483	2.4225	3.5993	2.0417	2.4083	3.3641	3.6342	4.1508	4.0344	5.0531	3.8076	4.2518
C4	2.4241	3.3122	2.6008		1.0845	1.0862	1.0848	1.5284	2.1300	2.5188	2.7350	2.6768	3.9332	4.6914	4.3285	4.2438
H5	2.6682	3.6115	2.9483	1.0845		1.7586	1.7636	2.1534	3.0335	2.7660	2.5366	3.0316	4.2347	4.8716	4.5226	4.7778
H6	2.6759	3.5818	2.4225	1.0862	1.7586		1.7576	2.1728	2.4819	3.4744	3.7389	3.6772	4.7658	5.6205	5.0555	4.9535
H7	3.3766	4.1671	3.5993	1.0848	1.7636	1.7576		2.1624	2.4594	2.7473	3.0717	2.4531	4.1825	4.8022	4.8040	4.3893
C8	1.4694	2.0530	2.0417	1.5284	2.1534	2.1728	2.1624		1.0909	1.5392	2.1425	2.1307	2.6128	3.5374	2.9225	2.8673
H9	2.1213	2.4085	2.4083	2.1300	3.0335	2.4819	2.4594	1.0909		2.1415	3.0287	2.4420	2.8277	3.7994	3.2457	2.6502
C10	2.4942	2.7403	3.3641	2.5188	2.7660	3.4744	2.7473	1.5392	2.1415		1.0848	1.0857	1.5387	2.1752	2.1863	2.1739
H11	2.7190	3.0802	3.6342	2.7350	2.5366	3.7389	3.0717	2.1425	3.0287	1.0848		1.7524	2.1579	2.4996	2.5146	3.0610
H12	3.4004	3.7196	4.1508	2.6768	3.0316	3.6772	2.4531	2.1307	2.4420	1.0857	1.7524		2.1360	2.4593	3.0516	2.4888
C13	3.1262	2.8386	4.0344	3.9332	4.2347	4.7658	4.1825	2.6128	2.8277	1.5387	2.1579	2.1360		1.0847	1.0814	1.0859
H14	4.1076	3.8496	5.0531	4.6914	4.8716	5.6205	4.8022	3.5374	3.7994	2.1752	2.4996	2.4593	1.0847		1.7395	1.7533
H15	2.8935	2.3573	3.8076	4.3285	4.5226	5.0555	4.8040	2.9225	3.2457	2.1863	2.5146	3.0516	1.0814	1.7395		1.7605
H16	3.4986	3.1119	4.2518	4.2438	4.7778	4.9535	4.3893	2.8673	2.6502	2.1739	3.0610	2.4888	1.0859	1.7533	1.7605

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	107.913	N1	C8	H9	111.037
N1	C8	C10	111.972	H2	N1	H3	105.508
H2	N1	C8	111.094	H3	N1	C8	109.872
C4	C8	H9	107.650	C4	C8	C10	110.387
H5	C4	H6	108.221	H5	C4	H7	108.773
H5	C4	C8	109.838	H6	C4	H7	108.109
H6	C4	C8	111.286	H7	C4	C8	110.538
C8	C10	H11	108.222	C8	C10	H12	107.269
C8	C10	C13	116.182	H9	C8	C10	107.806
C10	C13	H14	110.839	C10	C13	H15	111.930
C10	C13	H16	110.662	H11	C10	H12	107.684
H11	C10	C13	109.457	H12	C10	C13	107.712
H14	C13	H15	106.843	H14	C13	H16	107.751
H15	C13	H16	108.644

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

using model chemistry: HF/TZVP

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	-0.461
2	H	0.187
3	H	0.185
4	C	-0.299
5	H	0.090
6	H	0.076
7	H	0.079
8	C	0.103
9	H	0.055
10	C	-0.088
11	H	0.071
12	H	0.061
13	C	-0.306
14	H	0.093
15	H	0.083
16	H	0.072

	x	y	z	Total
	-0.032	0.086	1.287	1.290
CHELPG
AIM
ESP

	x	y	z
x	8.770	-0.034	0.006
y	-0.034	7.902	-0.027
z	0.006	-0.027	7.202

<r²>	150.726
(<r²>)^1/2	12.277

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

using model chemistry: HF/TZVP

States and conformations

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