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	hartrees
Energy at 0K	-213.503462
Energy at 298.15K	-213.515962
Nuclear repulsion energy	192.774780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3442	3422	0.91
2	A	3366	3346	4.80
3	A	3059	3041	27.21
4	A	3047	3030	30.68
5	A	3040	3023	26.58
6	A	3039	3022	38.69
7	A	3003	2985	11.53
8	A	2964	2947	24.75
9	A	2961	2943	41.37
10	A	2957	2940	18.24
11	A	2818	2801	86.13
12	A	1587	1578	27.68
13	A	1431	1423	6.12
14	A	1422	1414	1.54
15	A	1419	1411	6.26
16	A	1411	1402	3.54
17	A	1395	1387	1.03
18	A	1365	1357	4.61
19	A	1339	1331	4.55
20	A	1338	1331	13.50
21	A	1319	1311	8.30
22	A	1274	1267	4.61
23	A	1248	1240	1.44
24	A	1217	1210	0.26
25	A	1155	1149	1.37
26	A	1116	1110	9.22
27	A	1049	1043	0.24
28	A	1011	1005	1.76
29	A	980	974	6.48
30	A	943	938	1.75
31	A	932	926	19.31
32	A	852	848	89.75
33	A	795	791	0.60
34	A	746	742	1.46
35	A	466	464	6.11
36	A	442	439	4.96
37	A	361	359	1.62
38	A	280	278	29.55
39	A	246	244	0.11
40	A	226	225	5.80
41	A	221	220	10.90
42	A	96	95	2.23

Atom	x (Å)	y (Å)	z (Å)
N1	0.568	1.381	-0.246
H2	-0.222	1.941	0.107
H3	1.402	1.852	0.137
C4	1.783	-0.719	-0.009
H5	1.933	-0.745	-1.108
H6	2.665	-0.219	0.443
H7	1.757	-1.760	0.371
C8	0.490	0.027	0.330
H9	0.379	0.030	1.449
C10	-0.736	-0.703	-0.245
H11	-0.613	-0.763	-1.349
H12	-0.730	-1.747	0.138
C13	-2.077	-0.045	0.091
H14	-2.928	-0.642	-0.294
H15	-2.163	0.965	-0.363
H16	-2.215	0.061	1.188

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0308	1.0313	2.4382	2.6693	2.7267	3.4156	1.4745	2.1758	2.4588	2.6849	3.4085	3.0237	4.0394	2.7647	3.3981
H2	1.0308		1.6272	3.3332	3.6515	3.6217	4.2058	2.0548	2.4107	2.7166	3.0958	3.7227	2.7172	3.7621	2.2224	2.9452
H3	1.0313	1.6272		2.6028	2.9276	2.4446	3.6369	2.0495	2.4670	3.3532	3.6199	4.1826	3.9626	5.0152	3.7073	4.1710
C4	2.4382	3.3332	2.6028		1.1096	1.1104	1.1086	1.5304	2.1581	2.5299	2.7458	2.7186	3.9195	4.7197	4.3044	4.2458
H5	2.6693	3.6515	2.9276	1.1096		1.7936	1.8025	2.1780	3.0906	2.8048	2.5572	3.1057	4.2430	4.9290	4.5000	4.8091
H6	2.7267	3.6217	2.4446	1.1104	1.7936		1.7906	2.1922	2.5108	3.5039	3.7756	3.7357	4.7586	5.6573	5.0359	4.9454
H7	3.4156	4.2058	3.6369	1.1086	1.8025	1.7906		2.1911	2.5039	2.7774	3.0940	2.4980	4.2100	4.8623	4.8303	4.4463
C8	1.4745	2.0548	2.0495	1.5304	2.1780	2.1922	2.1911		1.1242	1.5383	2.1586	2.1609	2.5790	3.5379	2.8978	2.8384
H9	2.1758	2.4107	2.4670	2.1581	3.0906	2.5108	2.5039	1.1242		2.1564	3.0726	2.4707	2.8071	3.7977	3.2578	2.6073
C10	2.4588	2.7166	3.3532	2.5299	2.8048	3.5039	2.7774	1.5383	2.1564		1.1123	1.1119	1.5313	2.1931	2.1982	2.1973
H11	2.6849	3.0958	3.6199	2.7458	2.5572	3.7756	3.0940	2.1586	3.0726	1.1123		1.7873	2.1752	2.5464	2.5216	3.1120
H12	3.4085	3.7227	4.1826	2.7186	3.1057	3.7357	2.4980	2.1609	2.4707	1.1119	1.7873		2.1713	2.4975	3.1077	2.5650
C13	3.0237	2.7172	3.9626	3.9195	4.2430	4.7586	4.2100	2.5790	2.8071	1.5313	2.1752	2.1713		1.1086	1.1100	1.1112
H14	4.0394	3.7621	5.0152	4.7197	4.9290	5.6573	4.8623	3.5379	3.7977	2.1931	2.5464	2.4975	1.1086		1.7812	1.7889
H15	2.7647	2.2224	3.7073	4.3044	4.5000	5.0359	4.8303	2.8978	3.2578	2.1982	2.5216	3.1077	1.1100	1.7812		1.7957
H16	3.3981	2.9452	4.1710	4.2458	4.8091	4.9454	4.4463	2.8384	2.6073	2.1973	3.1120	2.5650	1.1112	1.7889	1.7957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.454	N1	C8	H9	113.020
N1	C8	C10	109.383	H2	N1	H3	104.203
H2	N1	C8	108.923	H3	N1	C8	108.455
C4	C8	H9	107.791	C4	C8	C10	111.057
H5	C4	H6	107.788	H5	C4	H7	108.699
H5	C4	C8	110.156	H6	C4	H7	107.597
H6	C4	C8	111.228	H7	C4	C8	111.252
C8	C10	H11	107.971	C8	C10	H12	108.171
C8	C10	C13	114.319	H9	C8	C10	107.149
C10	C13	H14	111.343	C10	C13	H15	111.662
C10	C13	H16	111.522	H11	C10	H12	106.949
H11	C10	C13	109.723	H12	C10	C13	109.440
H14	C13	H15	106.801	H14	C13	H16	107.391
H15	C13	H16	107.880

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

using model chemistry: PBEPBE/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	-0.141
2	H	0.070
3	H	0.071
4	C	-0.002
5	H	0.033
6	H	0.018
7	H	0.024
8	C	-0.109
9	H	-0.012
10	C	-0.015
11	H	0.020
12	H	0.012
13	C	-0.061
14	H	0.030
15	H	0.035
16	H	0.027

	x	y	z	Total
	-0.012	0.288	1.102	1.139
CHELPG
AIM
ESP

	x	y	z
x	9.497	-0.040	0.031
y	-0.040	8.344	0.068
z	0.031	0.068	7.328

<r²>	152.120
(<r²>)^1/2	12.334

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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