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	hartrees
Energy at 0K	-213.807974
Energy at 298.15K	-213.820624
Nuclear repulsion energy	193.182614

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3526	3421	0.57
2	A	3455	3351	2.63
3	A	3110	3017	35.99
4	A	3098	3005	38.91
5	A	3092	2999	47.07
6	A	3091	2998	28.80
7	A	3058	2966	11.31
8	A	3025	2934	26.12
9	A	3020	2930	38.72
10	A	3018	2928	20.88
11	A	2895	2808	83.44
12	A	1642	1593	29.05
13	A	1481	1436	5.68
14	A	1472	1428	1.27
15	A	1469	1425	5.57
16	A	1462	1418	3.08
17	A	1449	1405	0.44
18	A	1413	1371	4.47
19	A	1393	1351	4.61
20	A	1391	1349	9.55
21	A	1371	1330	11.79
22	A	1326	1286	5.69
23	A	1290	1251	1.53
24	A	1256	1218	0.26
25	A	1188	1152	1.55
26	A	1155	1120	10.25
27	A	1065	1033	0.99
28	A	1030	999	2.58
29	A	1013	983	5.95
30	A	977	948	2.98
31	A	947	919	14.25
32	A	879	853	94.89
33	A	814	790	1.82
34	A	770	747	1.29
35	A	480	466	6.40
36	A	453	440	4.68
37	A	372	361	1.22
38	A	285	277	28.97
39	A	254	246	0.25
40	A	232	225	1.72
41	A	225	218	16.30
42	A	98	95	2.25

Atom	x (Å)	y (Å)	z (Å)
N1	0.575	1.380	-0.242
H2	-0.206	1.946	0.096
H3	1.411	1.844	0.123
C4	1.779	-0.724	-0.007
H5	1.928	-0.759	-1.099
H6	2.656	-0.225	0.439
H7	1.751	-1.756	0.378
C8	0.489	0.026	0.328
H9	0.378	0.036	1.437
C10	-0.738	-0.699	-0.248
H11	-0.620	-0.756	-1.345
H12	-0.734	-1.736	0.131
C13	-2.078	-0.042	0.092
H14	-2.922	-0.640	-0.290
H15	-2.166	0.961	-0.356
H16	-2.213	0.060	1.184

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0222	1.0230	2.4357	2.6724	2.7149	3.4062	1.4717	2.1598	2.4589	2.6848	3.4010	3.0293	4.0387	2.7759	3.3980
H2	1.0222		1.6208	3.3289	3.6470	3.6092	4.1971	2.0552	2.4064	2.7194	3.0896	3.7201	2.7309	3.7693	2.2396	2.9606
H3	1.0230	1.6208		2.5977	2.9217	2.4355	3.6251	2.0488	2.4623	3.3495	3.6108	4.1737	3.9666	5.0111	3.7157	4.1758
C4	2.4357	3.3289	2.5977		1.1024	1.1034	1.1017	1.5292	2.1502	2.5279	2.7467	2.7126	3.9180	4.7095	4.3042	4.2384
H5	2.6724	3.6470	2.9217	1.1024		1.7827	1.7908	2.1732	3.0762	2.7990	2.5602	3.0916	4.2409	4.9183	4.5030	4.7987
H6	2.7149	3.6092	2.4355	1.1034	1.7827		1.7797	2.1847	2.5005	3.4947	3.7676	3.7246	4.7506	5.6403	5.0295	4.9337
H7	3.4062	4.1971	3.6251	1.1017	1.7908	1.7797		2.1841	2.4928	2.7750	3.0965	2.4971	4.2046	4.8498	4.8234	4.4333
C8	1.4717	2.0552	2.0488	1.5292	2.1732	2.1847	2.1841		1.1149	1.5363	2.1534	2.1540	2.5787	3.5291	2.8969	2.8340
H9	2.1598	2.4064	2.4623	2.1502	3.0762	2.5005	2.4928	1.1149		2.1502	3.0596	2.4662	2.8017	3.7852	3.2478	2.6036
C10	2.4589	2.7194	3.3495	2.5279	2.7990	3.4947	2.7750	1.5363	2.1502		1.1046	1.1046	1.5311	2.1852	2.1928	2.1911
H11	2.6848	3.0896	3.6108	2.7467	2.5602	3.7676	3.0965	2.1534	3.0596	1.1046		1.7757	2.1681	2.5344	2.5131	3.0975
H12	3.4010	3.7201	4.1737	2.7126	3.0916	3.7246	2.4971	2.1540	2.4662	1.1046	1.7757		2.1626	2.4826	3.0926	2.5533
C13	3.0293	2.7309	3.9666	3.9180	4.2409	4.7506	4.2046	2.5787	2.8017	1.5311	2.1681	2.1626		1.1019	1.1027	1.1042
H14	4.0387	3.7693	5.0111	4.7095	4.9183	5.6403	4.8498	3.5291	3.7852	2.1852	2.5344	2.4826	1.1019		1.7715	1.7785
H15	2.7759	2.2396	3.7157	4.3042	4.5030	5.0295	4.8234	2.8969	3.2478	2.1928	2.5131	3.0926	1.1027	1.7715		1.7846
H16	3.3980	2.9606	4.1758	4.2384	4.7987	4.9337	4.4333	2.8340	2.6036	2.1911	3.0975	2.5533	1.1042	1.7785	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.498	N1	C8	H9	112.502
N1	C8	C10	109.642	H2	N1	H3	104.839
H2	N1	C8	109.680	H3	N1	C8	109.103
C4	C8	H9	107.786	C4	C8	C10	111.097
H5	C4	H6	107.831	H5	C4	H7	108.673
H5	C4	C8	110.282	H6	C4	H7	107.619
H6	C4	C8	111.131	H7	C4	C8	111.186
C8	C10	H11	108.140	C8	C10	H12	108.185
C8	C10	C13	114.428	H9	C8	C10	107.324
C10	C13	H14	111.136	C10	C13	H15	111.697
C10	C13	H16	111.466	H11	C10	H12	106.988
H11	C10	C13	109.628	H12	C10	C13	109.205
H14	C13	H15	106.937	H14	C13	H16	107.449
H15	C13	H16	107.929

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

using model chemistry: B3LYP/cc-pVDZ

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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Number	Element	Mulliken
1	N	-0.150
2	H	0.065
3	H	0.066
4	C	0.036
5	H	0.021
6	H	0.004
7	H	0.010
8	C	-0.070
9	H	-0.027
10	C	0.013
11	H	0.006
12	H	-0.003
13	C	-0.020
14	H	0.016
15	H	0.021
16	H	0.013

	x	y	z	Total
	-0.010	0.261	1.119	1.149
CHELPG
AIM
ESP

	x	y	z
x	9.134	-0.032	0.029
y	-0.032	8.069	0.056
z	0.029	0.056	7.105

<r²>	151.880
(<r²>)^1/2	12.324

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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