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	hartrees
Energy at 0K	-213.712813
Energy at 298.15K	-213.725395
Nuclear repulsion energy	194.885740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3588	3439	0.79
2	A	3511	3365	3.09
3	A	3131	3002	43.16
4	A	3121	2992	43.93
5	A	3113	2984	67.06
6	A	3112	2983	23.46
7	A	3081	2954	9.85
8	A	3045	2919	41.20
9	A	3041	2915	27.08
10	A	3040	2914	28.20
11	A	2930	2809	83.10
12	A	1704	1634	52.98
13	A	1521	1458	9.28
14	A	1512	1450	5.19
15	A	1508	1446	7.91
16	A	1502	1440	4.77
17	A	1481	1420	1.34
18	A	1430	1371	6.85
19	A	1409	1351	15.08
20	A	1407	1349	5.45
21	A	1387	1330	10.15
22	A	1335	1280	1.84
23	A	1308	1253	1.35
24	A	1264	1212	0.45
25	A	1203	1153	1.65
26	A	1167	1119	13.26
27	A	1076	1031	0.77
28	A	1040	997	2.44
29	A	1017	975	6.71
30	A	983	943	2.99
31	A	954	914	16.10
32	A	881	844	115.25
33	A	819	785	3.25
34	A	769	737	1.47
35	A	471	452	6.59
36	A	451	432	6.87
37	A	364	349	2.45
38	A	284	272	34.71
39	A	236	226	0.12
40	A	229	219	4.39
41	A	204	196	19.72
42	A	101	97	1.19

Atom	x (Å)	y (Å)	z (Å)
N1	0.536	1.371	-0.234
H2	-0.234	1.925	0.123
H3	1.383	1.835	0.071
C4	1.775	-0.697	-0.019
H5	1.906	-0.719	-1.102
H6	2.644	-0.194	0.414
H7	1.768	-1.723	0.352
C8	0.487	0.024	0.334
H9	0.391	0.040	1.435
C10	-0.723	-0.719	-0.223
H11	-0.593	-0.815	-1.305
H12	-0.725	-1.733	0.191
C13	-2.052	-0.043	0.075
H14	-2.892	-0.655	-0.259
H15	-2.135	0.917	-0.438
H16	-2.182	0.132	1.147

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0132	1.0137	2.4199	2.6448	2.7048	3.3815	1.4622	2.1393	2.4391	2.6828	3.3762	2.9652	3.9816	2.7165	3.2909
H2	1.0132		1.6199	3.3055	3.6146	3.5858	4.1674	2.0432	2.3797	2.7106	3.1107	3.6908	2.6802	3.7239	2.2237	2.8392
H3	1.0137	1.6199		2.5639	2.8590	2.4142	3.5905	2.0379	2.4628	3.3234	3.5811	4.1459	3.9156	4.9586	3.6714	4.0953
C4	2.4199	3.3055	2.5639		1.0920	1.0934	1.0915	1.5181	2.1376	2.5061	2.6971	2.7140	3.8839	4.6737	4.2508	4.2077
H5	2.6448	3.6146	2.8590	1.0920		1.7666	1.7733	2.1519	3.0506	2.7717	2.5083	3.1015	4.1844	4.8720	4.4098	4.7430
H6	2.7048	3.5858	2.4142	1.0934	1.7666		1.7632	2.1704	2.4844	3.4667	3.7175	3.7105	4.7114	5.5964	4.9804	4.8928
H7	3.3815	4.1674	3.5905	1.0915	1.7733	1.7632		2.1673	2.4852	2.7466	3.0240	2.4982	4.1828	4.8204	4.7783	4.4361
C8	1.4622	2.0432	2.0379	1.5181	2.1519	2.1704	2.1673		1.1045	1.5248	2.1348	2.1389	2.5530	3.4971	2.8751	2.7919
H9	2.1393	2.3797	2.4628	2.1376	3.0506	2.4844	2.4852	1.1045		2.1364	3.0343	2.4365	2.7977	3.7596	3.2647	2.5913
C10	2.4391	2.7106	3.3234	2.5061	2.7717	3.4667	2.7466	1.5248	2.1364		1.0945	1.0947	1.5210	2.1709	2.1722	2.1750
H11	2.6828	3.1107	3.5811	2.6971	2.5083	3.7175	3.0240	2.1348	3.0343	1.0945		1.7595	2.1523	2.5316	2.4767	3.0722
H12	3.3762	3.6908	4.1459	2.7140	3.1015	3.7105	2.4982	2.1389	2.4365	1.0947	1.7595		2.1517	2.4623	3.0669	2.5526
C13	2.9652	2.6802	3.9156	3.8839	4.1844	4.7114	4.1828	2.5530	2.7977	1.5210	2.1523	2.1517		1.0913	1.0921	1.0940
H14	3.9816	3.7239	4.9586	4.6737	4.8720	5.5964	4.8204	3.4971	3.7596	2.1709	2.5316	2.4623	1.0913		1.7539	1.7609
H15	2.7165	2.2237	3.6714	4.2508	4.4098	4.9804	4.7783	2.8751	3.2647	2.1722	2.4767	3.0669	1.0921	1.7539		1.7695
H16	3.2909	2.8392	4.0953	4.2077	4.7430	4.8928	4.4361	2.7919	2.5913	2.1750	3.0722	2.5526	1.0940	1.7609	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.562	N1	C8	H9	112.164
N1	C8	C10	109.471	H2	N1	H3	106.109
H2	N1	C8	109.927	H3	N1	C8	109.454
C4	C8	H9	108.146	C4	C8	C10	110.892
H5	C4	H6	107.876	H5	C4	H7	108.613
H5	C4	C8	109.993	H6	C4	H7	107.610
H6	C4	C8	111.381	H7	C4	C8	111.249
C8	C10	H11	108.058	C8	C10	H12	108.361
C8	C10	C13	113.903	H9	C8	C10	107.614
C10	C13	H14	111.346	C10	C13	H15	111.405
C10	C13	H16	111.518	H11	C10	H12	106.971
H11	C10	C13	109.683	H12	C10	C13	109.622
H14	C13	H15	106.893	H14	C13	H16	107.370
H15	C13	H16	108.086

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

using model chemistry: B1B95/6-311G*

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	-0.750
2	H	0.325
3	H	0.319
4	C	-0.638
5	H	0.227
6	H	0.209
7	H	0.216
8	C	-0.116
9	H	0.188
10	C	-0.388
11	H	0.220
12	H	0.208
13	C	-0.677
14	H	0.224
15	H	0.221
16	H	0.213

	x	y	z	Total
	0.067	0.221	1.285	1.306
CHELPG
AIM
ESP

	x	y	z
x	9.115	-0.038	0.011
y	-0.038	8.055	0.025
z	0.011	0.025	7.191

<r²>	149.381
(<r²>)^1/2	12.222

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

using model chemistry: B1B95/6-311G*

States and conformations

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