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	hartrees
Energy at 0K	-213.663139
Energy at 298.15K	-213.675729
HF Energy	-213.663139
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3471	3403	2.81
2	A	3381	3314	6.88
3	A	3074	3014	46.82
4	A	3062	3002	49.57
5	A	3055	2995	60.74
6	A	3054	2994	30.83
7	A	3023	2964	11.40
8	A	2986	2928	35.03
9	A	2983	2924	47.26
10	A	2979	2921	20.58
11	A	2846	2790	95.12
12	A	1675	1642	32.27
13	A	1515	1485	6.46
14	A	1503	1474	2.46
15	A	1500	1471	3.29
16	A	1493	1464	2.41
17	A	1476	1447	0.40
18	A	1410	1383	7.09
19	A	1405	1377	2.42
20	A	1402	1375	5.10
21	A	1373	1346	16.44
22	A	1326	1300	7.05
23	A	1294	1269	1.73
24	A	1256	1231	0.14
25	A	1183	1160	1.94
26	A	1146	1124	9.23
27	A	1050	1030	1.96
28	A	1017	998	3.48
29	A	1010	991	6.51
30	A	976	957	2.05
31	A	939	920	22.14
32	A	870	853	101.35
33	A	805	789	2.48
34	A	758	743	2.33
35	A	474	465	7.56
36	A	449	440	5.49
37	A	373	366	0.21
38	A	306	300	40.86
39	A	259	254	1.67
40	A	226	221	4.77
41	A	222	218	10.04
42	A	95	93	1.90

Atom	x (Å)	y (Å)	z (Å)
N1	0.568	1.385	-0.243
H2	-0.220	1.939	0.101
H3	1.403	1.848	0.127
C4	1.784	-0.721	-0.008
H5	1.925	-0.759	-1.098
H6	2.660	-0.218	0.431
H7	1.756	-1.749	0.381
C8	0.489	0.026	0.329
H9	0.379	0.036	1.437
C10	-0.736	-0.706	-0.246
H11	-0.617	-0.769	-1.340
H12	-0.731	-1.738	0.142
C13	-2.078	-0.043	0.091
H14	-2.921	-0.654	-0.265
H15	-2.171	0.945	-0.384
H16	-2.196	0.087	1.179

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0226	1.0236	2.4436	2.6778	2.7211	3.4095	1.4768	2.1633	2.4645	2.6924	3.4044	3.0260	4.0415	2.7774	3.3691
H2	1.0226		1.6255	3.3324	3.6493	3.6137	4.1932	2.0528	2.4009	2.7171	3.0933	3.7124	2.7173	3.7620	2.2424	2.9154
H3	1.0236	1.6255		2.6004	2.9272	2.4376	3.6228	2.0477	2.4590	3.3518	3.6165	4.1724	3.9618	5.0108	3.7209	4.1426
C4	2.4436	3.3324	2.6004		1.0997	1.1016	1.0996	1.5328	2.1539	2.5315	2.7460	2.7173	3.9231	4.7132	4.3079	4.2318
H5	2.6778	3.6493	2.9272	1.0997		1.7813	1.7882	2.1716	3.0746	2.7946	2.5533	3.0906	4.2375	4.9188	4.4932	4.7842
H6	2.7211	3.6137	2.4376	1.1016	1.7813		1.7787	2.1872	2.5066	3.4974	3.7656	3.7275	4.7542	5.6417	5.0354	4.9233
H7	3.4095	4.1932	3.6228	1.0996	1.7882	1.7787		2.1813	2.4899	2.7731	3.0902	2.4983	4.2065	4.8468	4.8226	4.4301
C8	1.4768	2.0528	2.0477	1.5328	2.1716	2.1872	2.1813		1.1136	1.5390	2.1545	2.1532	2.5797	3.5280	2.9029	2.8175
H9	2.1633	2.4009	2.4590	2.1539	3.0746	2.5066	2.4899	1.1136		2.1511	3.0580	2.4609	2.8026	3.7763	3.2616	2.5881
C10	2.4645	2.7171	3.3518	2.5315	2.7946	3.4974	2.7731	1.5390	2.1511		1.1018	1.1025	1.5348	2.1861	2.1914	2.1894
H11	2.6924	3.0933	3.6165	2.7460	2.5533	3.7656	3.0902	2.1545	3.0580	1.1018		1.7739	2.1708	2.5459	2.5036	3.0942
H12	3.4044	3.7124	4.1724	2.7173	3.0906	3.7275	2.4983	2.1532	2.4609	1.1025	1.7739		2.1656	2.4775	3.0895	2.5597
C13	3.0260	2.7173	3.9618	3.9231	4.2375	4.7542	4.2065	2.5797	2.8026	1.5348	2.1708	2.1656		1.0998	1.1001	1.1019
H14	4.0415	3.7620	5.0108	4.7132	4.9188	5.6417	4.8468	3.5280	3.7763	2.1861	2.5459	2.4775	1.0998		1.7699	1.7771
H15	2.7774	2.2424	3.7209	4.3079	4.4932	5.0354	4.8226	2.9029	3.2616	2.1914	2.5036	3.0895	1.1001	1.7699		1.7828
H16	3.3691	2.9154	4.1426	4.2318	4.7842	4.9233	4.4301	2.8175	2.5881	2.1894	3.0942	2.5597	1.1019	1.7771	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.524	N1	C8	H9	112.322
N1	C8	C10	109.956	H2	N1	H3	105.350
H2	N1	C8	109.556	H3	N1	C8	109.034
C4	C8	H9	107.738	C4	C8	C10	111.060
H5	C4	H6	107.985	H5	C4	H7	108.768
H5	C4	C8	110.014	H6	C4	H7	107.728
H6	C4	C8	111.303	H7	C4	C8	110.943
C8	C10	H11	108.178	C8	C10	H12	108.052
C8	C10	C13	114.518	H9	C8	C10	107.239
C10	C13	H14	111.148	C10	C13	H15	111.507
C10	C13	H16	111.229	H11	C10	H12	107.045
H11	C10	C13	109.722	H12	C10	C13	109.057
H14	C13	H15	107.021	H14	C13	H16	107.566
H15	C13	H16	108.173

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

using model chemistry: B97D3/6-31G*

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	-0.710
2	H	0.295
3	H	0.290
4	C	-0.454
5	H	0.160
6	H	0.137
7	H	0.144
8	C	0.025
9	H	0.103
10	C	-0.239
11	H	0.146
12	H	0.130
13	C	-0.472
14	H	0.151
15	H	0.152
16	H	0.142

	x	y	z	Total
	-0.022	0.197	1.268	1.283
CHELPG
AIM
ESP

	x	y	z
x	8.686	0.029	0.043
y	0.029	7.748	-0.020
z	0.043	-0.020	6.742

<r²>	151.693
(<r²>)^1/2	12.316

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

using model chemistry: B97D3/6-31G*

States and conformations

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