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	hartrees
Energy at 0K	-213.693309
Energy at 298.15K	-213.705732
Nuclear repulsion energy	191.702677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3448	3441	0.06
2	A	3371	3364	3.85
3	A	3028	3023	42.38
4	A	3018	3012	44.12
5	A	3013	3007	53.18
6	A	3013	3007	25.01
7	A	2984	2978	7.38
8	A	2953	2947	43.72
9	A	2949	2943	31.68
10	A	2946	2941	18.43
11	A	2840	2835	73.50
12	A	1594	1591	32.88
13	A	1444	1442	7.46
14	A	1437	1434	3.60
15	A	1434	1431	3.87
16	A	1429	1426	3.72
17	A	1417	1414	0.35
18	A	1355	1353	8.70
19	A	1349	1347	4.91
20	A	1347	1344	2.04
21	A	1318	1316	17.08
22	A	1282	1280	3.64
23	A	1248	1246	2.55
24	A	1211	1208	0.76
25	A	1142	1139	2.36
26	A	1108	1106	5.41
27	A	1018	1016	1.70
28	A	986	984	5.63
29	A	980	978	2.42
30	A	945	943	1.86
31	A	902	900	8.17
32	A	816	815	86.07
33	A	782	780	9.00
34	A	734	733	5.72
35	A	466	465	6.65
36	A	438	437	4.77
37	A	364	363	1.10
38	A	268	267	29.32
39	A	243	243	2.65
40	A	209	209	0.97
41	A	207	207	9.56
42	A	99	98	1.57

Atom	x (Å)	y (Å)	z (Å)
N1	0.592	1.396	-0.238
H2	-0.205	1.969	0.061
H3	1.429	1.865	0.129
C4	1.791	-0.740	-0.001
H5	1.943	-0.793	-1.095
H6	2.670	-0.234	0.443
H7	1.755	-1.768	0.404
C8	0.491	0.020	0.325
H9	0.371	0.035	1.435
C10	-0.747	-0.694	-0.267
H11	-0.636	-0.725	-1.369
H12	-0.740	-1.741	0.093
C13	-2.098	-0.044	0.104
H14	-2.942	-0.647	-0.277
H15	-2.202	0.969	-0.330
H16	-2.214	0.038	1.203

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0257	1.0265	2.4603	2.7114	2.7268	3.4312	1.4898	2.1676	2.4821	2.6996	3.4246	3.0700	4.0824	2.8283	3.4338
H2	1.0257		1.6380	3.3645	3.6844	3.6413	4.2330	2.0855	2.4409	2.7364	3.0798	3.7484	2.7628	3.8009	2.2674	3.0109
H3	1.0265	1.6380		2.6329	2.9712	2.4585	3.6578	2.0787	2.4846	3.3818	3.6353	4.2085	4.0097	5.0573	3.7676	4.2137
C4	2.4603	3.3645	2.6329		1.1059	1.1069	1.1055	1.5405	2.1626	2.5523	2.7860	2.7238	3.9516	4.7418	4.3553	4.2531
H5	2.7114	3.6844	2.9712	1.1059		1.7906	1.7976	2.1875	3.0913	2.8164	2.5945	3.0837	4.2808	4.9551	4.5684	4.8215
H6	2.7268	3.6413	2.4585	1.1069	1.7906		1.7864	2.1968	2.5181	3.5201	3.8017	3.7449	4.7832	5.6728	5.0771	4.9495
H7	3.4312	4.2330	3.6578	1.1055	1.7976	1.7864		2.1912	2.4957	2.8045	3.1539	2.5150	4.2315	4.8767	4.8666	4.4328
C8	1.4898	2.0855	2.0787	1.5405	2.1875	2.1968	2.1912		1.1165	1.5467	2.1664	2.1617	2.5986	3.5485	2.9290	2.8434
H9	2.1676	2.4409	2.4846	2.1626	3.0913	2.5181	2.4957	1.1165		2.1624	3.0741	2.4881	2.8052	3.7907	3.2563	2.5947
C10	2.4821	2.7364	3.3818	2.5523	2.8164	3.5201	2.8045	1.5467	2.1624		1.1076	1.1078	1.5440	2.1954	2.2098	2.2014
H11	2.6996	3.0798	3.6353	2.7860	2.5945	3.8017	3.1539	2.1664	3.0741	1.1076		1.7828	2.1839	2.5523	2.5299	3.1117
H12	3.4246	3.7484	4.2085	2.7238	3.0837	3.7449	2.5150	2.1617	2.4881	1.1078	1.7828		2.1735	2.4862	3.1077	2.5631
C13	3.0700	2.7628	4.0097	3.9516	4.2808	4.7832	4.2315	2.5986	2.8052	1.5440	2.1839	2.1735		1.1056	1.1062	1.1076
H14	4.0824	3.8009	5.0573	4.7418	4.9551	5.6728	4.8767	3.5485	3.7907	2.1954	2.5523	2.4862	1.1056		1.7777	1.7859
H15	2.8283	2.2674	3.7676	4.3553	4.5684	5.0771	4.8666	2.9290	3.2563	2.2098	2.5299	3.1077	1.1062	1.7777		1.7926
H16	3.4338	3.0109	4.2137	4.2531	4.8215	4.9495	4.4328	2.8434	2.5947	2.2014	3.1117	2.5631	1.1076	1.7859	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.557	N1	C8	H9	111.743
N1	C8	C10	109.646	H2	N1	H3	105.911
H2	N1	C8	110.653	H3	N1	C8	110.036
C4	C8	H9	107.898	C4	C8	C10	111.533
H5	C4	H6	108.034	H5	C4	H7	108.756
H5	C4	C8	110.427	H6	C4	H7	107.689
H6	C4	C8	111.098	H7	C4	C8	110.736
C8	C10	H11	108.274	C8	C10	H12	107.899
C8	C10	C13	114.449	H9	C8	C10	107.476
C10	C13	H14	110.821	C10	C13	H15	111.929
C10	C13	H16	111.172	H11	C10	H12	107.168
H11	C10	C13	109.805	H12	C10	C13	108.989
H14	C13	H15	106.980	H14	C13	H16	107.597
H15	C13	H16	108.139

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

using model chemistry: BLYP/aug-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	0.097
2	H	-0.125
3	H	-0.125
4	C	1.178
5	H	-0.252
6	H	-0.383
7	H	-0.357
8	C	0.479
9	H	-0.669
10	C	1.350
11	H	-0.535
12	H	-0.562
13	C	0.968
14	H	-0.370
15	H	-0.359
16	H	-0.336

	x	y	z	Total
	-0.077	0.006	1.185	1.188
CHELPG
AIM
ESP

	x	y	z
x	11.031	-0.085	-0.050
y	-0.085	9.911	-0.017
z	-0.050	-0.017	9.066

<r²>	154.977
(<r²>)^1/2	12.449

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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