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	hartrees
Energy at 0K	-212.635546
Energy at 298.15K	-212.648141
Nuclear repulsion energy	192.895587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3483	3361	2.15
2	A	3390	3271	5.26
3	A	3131	3021	37.58
4	A	3117	3007	40.15
5	A	3109	3000	39.62
6	A	3105	2996	23.07
7	A	3089	2981	1.58
8	A	3050	2943	26.28
9	A	3044	2937	11.91
10	A	3043	2936	29.85
11	A	2916	2814	78.88
12	A	1714	1654	28.56
13	A	1578	1522	9.63
14	A	1569	1514	3.99
15	A	1563	1509	4.22
16	A	1556	1501	4.93
17	A	1534	1480	1.91
18	A	1455	1404	1.58
19	A	1452	1401	16.46
20	A	1422	1372	4.55
21	A	1412	1363	19.36
22	A	1374	1326	3.06
23	A	1335	1289	3.87
24	A	1282	1237	0.48
25	A	1214	1171	2.08
26	A	1166	1125	1.24
27	A	1066	1028	8.13
28	A	1030	994	4.31
29	A	1025	989	4.71
30	A	1015	980	0.99
31	A	932	900	4.44
32	A	836	806	11.71
33	A	784	756	18.95
34	A	716	691	137.96
35	A	476	459	7.97
36	A	451	436	8.50
37	A	375	362	0.38
38	A	281	271	26.79
39	A	260	251	1.57
40	A	237	229	4.22
41	A	208	201	32.60
42	A	85	82	6.84

Atom	x (Å)	y (Å)	z (Å)
N1	0.566	1.384	-0.224
H2	-0.224	1.967	0.070
H3	1.440	1.848	0.044
C4	1.785	-0.722	-0.012
H5	1.908	-0.709	-1.100
H6	2.654	-0.230	0.443
H7	1.754	-1.758	0.340
C8	0.485	0.017	0.351
H9	0.371	0.007	1.453
C10	-0.733	-0.708	-0.259
H11	-0.598	-0.719	-1.346
H12	-0.736	-1.746	0.101
C13	-2.081	-0.041	0.092
H14	-2.918	-0.625	-0.305
H15	-2.140	0.963	-0.343
H16	-2.205	0.037	1.180

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0245	1.0258	2.4429	2.6359	2.7221	3.4066	1.4853	2.1787	2.4633	2.6521	3.4052	3.0222	4.0225	2.7405	3.3855
H2	1.0245		1.6688	3.3577	3.6155	3.6397	4.2265	2.0940	2.4719	2.7434	3.0589	3.7481	2.7350	3.7574	2.2020	2.9802
H3	1.0258	1.6688		2.5940	2.8398	2.4394	3.6325	2.0884	2.5539	3.3697	3.5600	4.2021	3.9962	5.0236	3.7082	4.2263
C4	2.4429	3.3577	2.5940		1.0945	1.0972	1.0951	1.5390	2.1628	2.5307	2.7308	2.7234	3.9268	4.7137	4.2839	4.2332
H5	2.6359	3.6155	2.8398	1.0945		1.7793	1.7883	2.1576	3.0642	2.7717	2.5173	3.0830	4.2159	4.8918	4.4439	4.7610
H6	2.7221	3.6397	2.4394	1.0972	1.7793		1.7771	2.1848	2.5078	3.4922	3.7432	3.7291	4.7513	5.6361	5.0018	4.9219
H7	3.4066	4.2265	3.6325	1.0951	1.7883	1.7771		2.1821	2.5033	2.7652	3.0744	2.5010	4.2087	4.8506	4.7988	4.4274
C8	1.4853	2.0940	2.0884	1.5390	2.1576	2.1848	2.1821		1.1077	1.5436	2.1432	2.1588	2.5793	3.5249	2.8748	2.8150
H9	2.1787	2.4719	2.5539	2.1628	3.0642	2.5078	2.5033	1.1077		2.1586	3.0491	2.4745	2.8040	3.7822	3.2310	2.5905
C10	2.4633	2.7434	3.3697	2.5307	2.7717	3.4922	2.7652	1.5436	2.1586		1.0958	1.0977	1.5440	2.1871	2.1858	2.1889
H11	2.6521	3.0589	3.5600	2.7308	2.5173	3.7432	3.0744	2.1432	3.0491	1.0958		1.7797	2.1743	2.5455	2.4924	3.0879
H12	3.4052	3.7481	4.2021	2.7234	3.0830	3.7291	2.5010	2.1588	2.4745	1.0977	1.7797		2.1713	2.4868	3.0826	2.5499
C13	3.0222	2.7350	3.9962	3.9268	4.2159	4.7513	4.2087	2.5793	2.8040	1.5440	2.1743	2.1713		1.0956	1.0954	1.0972
H14	4.0225	3.7574	5.0236	4.7137	4.8918	5.6361	4.8506	3.5249	3.7822	2.1871	2.5455	2.4868	1.0956		1.7686	1.7748
H15	2.7405	2.2020	3.7082	4.2839	4.4439	5.0018	4.7988	2.8748	3.2310	2.1858	2.4924	3.0826	1.0954	1.7686		1.7827
H16	3.3855	2.9802	4.2263	4.2332	4.7610	4.9219	4.4274	2.8150	2.5905	2.1889	3.0879	2.5499	1.0972	1.7748	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	107.740	N1	C8	H9	113.529
N1	C8	C10	108.816	H2	N1	H3	108.963
H2	N1	C8	111.779	H3	N1	C8	111.221
C4	C8	H9	108.507	C4	C8	C10	110.367
H5	C4	H6	108.547	H5	C4	H7	109.510
H5	C4	C8	108.857	H6	C4	H7	108.309
H6	C4	C8	110.837	H7	C4	C8	110.744
C8	C10	H11	107.364	C8	C10	H12	108.451
C8	C10	C13	113.310	H9	C8	C10	107.881
C10	C13	H14	110.759	C10	C13	H15	110.666
C10	C13	H16	110.805	H11	C10	H12	108.451
H11	C10	C13	109.741	H12	C10	C13	109.397
H14	C13	H15	107.647	H14	C13	H16	108.074
H15	C13	H16	108.786

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

using model chemistry: B3LYP/3-21G

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	-0.652
2	H	0.262
3	H	0.258
4	C	-0.531
5	H	0.202
6	H	0.175
7	H	0.182
8	C	-0.076
9	H	0.155
10	C	-0.340
11	H	0.199
12	H	0.176
13	C	-0.566
14	H	0.190
15	H	0.187
16	H	0.180

	x	y	z	Total
	0.073	0.345	1.225	1.274
CHELPG
AIM
ESP

	x	y	z
x	7.987	0.051	0.021
y	0.051	7.122	-0.081
z	0.021	-0.081	6.081

<r²>	151.634
(<r²>)^1/2	12.314

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

using model chemistry: B3LYP/3-21G

States and conformations

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