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	hartrees
Energy at 0K	-213.762437
Energy at 298.15K	-213.775197
HF Energy	-213.762437
Nuclear repulsion energy	193.962530

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3650	3476	1.15
2	A	3559	3389	0.48
3	A	3150	3000	36.31
4	A	3140	2990	40.42
5	A	3135	2985	30.88
6	A	3129	2980	51.23
7	A	3102	2955	7.59
8	A	3059	2913	40.71
9	A	3056	2910	16.07
10	A	3050	2905	39.70
11	A	2955	2814	77.02
12	A	1671	1591	58.20
13	A	1526	1454	10.11
14	A	1514	1442	12.85
15	A	1513	1441	0.11
16	A	1501	1430	4.78
17	A	1486	1415	1.71
18	A	1441	1373	5.52
19	A	1426	1358	14.69
20	A	1418	1351	9.97
21	A	1390	1324	16.64
22	A	1344	1280	1.80
23	A	1309	1247	2.24
24	A	1264	1204	1.18
25	A	1208	1151	3.78
26	A	1176	1120	7.90
27	A	1078	1027	2.18
28	A	1041	992	6.11
29	A	1023	974	2.85
30	A	998	951	3.87
31	A	951	906	5.53
32	A	858	817	96.26
33	A	819	780	34.78
34	A	779	742	4.30
35	A	489	466	7.98
36	A	461	439	6.19
37	A	384	366	1.20
38	A	292	278	29.55
39	A	264	252	3.64
40	A	241	230	4.39
41	A	231	220	17.22
42	A	117	111	1.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.578	1.382	-0.232
H2	-0.198	1.958	0.080
H3	1.423	1.843	0.095
C4	1.773	-0.729	-0.009
H5	1.911	-0.774	-1.094
H6	2.649	-0.233	0.425
H7	1.741	-1.749	0.385
C8	0.488	0.025	0.325
H9	0.380	0.046	1.425
C10	-0.738	-0.700	-0.244
H11	-0.621	-0.773	-1.332
H12	-0.739	-1.724	0.151
C13	-2.076	-0.038	0.090
H14	-2.913	-0.655	-0.250
H15	-2.177	0.936	-0.399
H16	-2.188	0.106	1.171

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0158	1.0165	2.4362	2.6774	2.7072	3.3971	1.4702	2.1379	2.4640	2.7010	3.3960	3.0278	4.0425	2.7967	3.3545
H2	1.0158		1.6259	3.3337	3.6456	3.6092	4.1948	2.0657	2.4080	2.7317	3.1037	3.7222	2.7405	3.7824	2.2783	2.9291
H3	1.0165	1.6259		2.5975	2.9153	2.4331	3.6180	2.0578	2.4668	3.3550	3.6140	4.1717	3.9730	5.0164	3.7461	4.1496
C4	2.4362	3.3337	2.5975		1.0948	1.0958	1.0944	1.5271	2.1435	2.5227	2.7359	2.7071	3.9119	4.6933	4.3048	4.2168
H5	2.6774	3.6456	2.9153	1.0948		1.7730	1.7797	2.1625	3.0591	2.7834	2.5431	3.0782	4.2236	4.8990	4.4858	4.7652
H6	2.7072	3.6092	2.4331	1.0958	1.7730		1.7683	2.1792	2.4949	3.4842	3.7511	3.7120	4.7409	5.6190	5.0339	4.9062
H7	3.3971	4.1948	3.6180	1.0944	1.7797	1.7683		2.1729	2.4809	2.7641	3.0784	2.4909	4.1930	4.8228	4.8141	4.4153
C8	1.4702	2.0657	2.0578	1.5271	2.1625	2.1792	2.1729		1.1055	1.5334	2.1471	2.1432	2.5750	3.5153	2.9078	2.8076
H9	2.1379	2.4080	2.4668	2.1435	3.0591	2.4949	2.4809	1.1055		2.1429	3.0452	2.4513	2.7969	3.7608	3.2649	2.5818
C10	2.4640	2.7317	3.3550	2.5227	2.7834	3.4842	2.7641	1.5334	2.1429		1.0970	1.0972	1.5294	2.1754	2.1846	2.1803
H11	2.7010	3.1037	3.6140	2.7359	2.5431	3.7511	3.0784	2.1471	3.0452	1.0970		1.7653	2.1632	2.5376	2.4931	3.0813
H12	3.3960	3.7222	4.1717	2.7071	3.0782	3.7120	2.4909	2.1432	2.4513	1.0972	1.7653		2.1524	2.4557	3.0734	2.5474
C13	3.0278	2.7405	3.9730	3.9119	4.2236	4.7409	4.1930	2.5750	2.7969	1.5294	2.1632	2.1524		1.0939	1.0945	1.0966
H14	4.0425	3.7824	5.0164	4.6933	4.8990	5.6190	4.8228	3.5153	3.7608	2.1754	2.5376	2.4557	1.0939		1.7589	1.7674
H15	2.7967	2.2783	3.7461	4.3048	4.4858	5.0339	4.8141	2.9078	3.2649	2.1846	2.4931	3.0734	1.0945	1.7589		1.7758
H16	3.3545	2.9291	4.1496	4.2168	4.7652	4.9062	4.4153	2.8076	2.5818	2.1803	3.0813	2.5474	1.0966	1.7674	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.723	N1	C8	H9	111.416
N1	C8	C10	110.224	H2	N1	H3	106.263
H2	N1	C8	111.068	H3	N1	C8	110.356
C4	C8	H9	107.950	C4	C8	C10	111.031
H5	C4	H6	108.066	H5	C4	H7	108.764
H5	C4	C8	110.036	H6	C4	H7	107.683
H6	C4	C8	111.304	H7	C4	C8	110.891
C8	C10	H11	108.280	C8	C10	H12	107.974
C8	C10	C13	114.439	H9	C8	C10	107.483
C10	C13	H14	110.961	C10	C13	H15	111.654
C10	C13	H16	111.189	H11	C10	H12	107.132
H11	C10	C13	109.805	H12	C10	C13	108.953
H14	C13	H15	106.977	H14	C13	H16	107.584
H15	C13	H16	108.282

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

using model chemistry: wB97X-D/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	-0.626
2	H	0.286
3	H	0.285
4	C	-0.594
5	H	0.173
6	H	0.145
7	H	0.153
8	C	0.052
9	H	0.122
10	C	-0.155
11	H	0.163
12	H	0.143
13	C	-0.616
14	H	0.162
15	H	0.154
16	H	0.153

	x	y	z	Total
	-0.032	0.063	1.319	1.321
CHELPG
AIM
ESP

	x	y	z
x	9.292	-0.039	-0.022
y	-0.039	8.394	-0.047
z	-0.022	-0.047	7.876

<r²>	151.015
(<r²>)^1/2	12.289

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

using model chemistry: wB97X-D/6-31+G**

States and conformations

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