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	hartrees
Energy at 0K	-213.524759
Energy at 298.15K
HF Energy	-213.290411
Nuclear repulsion energy	193.962081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3580	3397	0.64
2	A	3492	3313	1.94
3	A	3164	3002	35.68
4	A	3154	2992	38.94
5	A	3146	2985	43.25
6	A	3144	2983	30.40
7	A	3114	2954	11.67
8	A	3076	2918	19.98
9	A	3074	2916	39.58
10	A	3069	2912	18.09
11	A	2959	2807	76.76
12	A	1718	1629	38.68
13	A	1563	1482	7.12
14	A	1551	1472	3.73
15	A	1551	1471	2.71
16	A	1542	1463	2.75
17	A	1528	1449	0.36
18	A	1464	1389	4.61
19	A	1457	1382	6.29
20	A	1451	1376	6.42
21	A	1423	1350	15.63
22	A	1372	1301	4.86
23	A	1333	1265	1.48
24	A	1290	1224	0.35
25	A	1226	1163	1.72
26	A	1190	1129	11.11
27	A	1088	1032	1.83
28	A	1053	999	2.70
29	A	1042	988	6.33
30	A	1007	955	2.86
31	A	967	917	19.38
32	A	905	859	108.50
33	A	833	790	3.19
34	A	786	746	1.29
35	A	488	463	7.89
36	A	463	439	5.42
37	A	381	362	0.30
38	A	312	296	39.50
39	A	267	253	1.43
40	A	239	227	4.97
41	A	234	222	13.55
42	A	112	106	2.12

Atom	x (Å)	y (Å)	z (Å)
N1	0.559	1.377	-0.234
H2	-0.230	1.935	0.080
H3	1.397	1.846	0.100
C4	1.778	-0.714	-0.010
H5	1.911	-0.755	-1.095
H6	2.649	-0.205	0.419
H7	1.760	-1.734	0.383
C8	0.487	0.025	0.331
H9	0.379	0.031	1.432
C10	-0.729	-0.705	-0.245
H11	-0.608	-0.761	-1.332
H12	-0.727	-1.732	0.138
C13	-2.069	-0.044	0.090
H14	-2.903	-0.647	-0.279
H15	-2.155	0.944	-0.371
H16	-2.195	0.071	1.172

	N1	H2	H3	C4	H5	H6	H7	C8	H9	C10	H11	H12	C13	H14	H15	H16
N1		1.0162	1.0169	2.4301	2.6669	2.7004	3.3912	1.4668	2.1489	2.4478	2.6719	3.3850	3.0049	4.0107	2.7516	3.3565
H2	1.0162		1.6293	3.3251	3.6330	3.6025	4.1852	2.0554	2.4133	2.7061	3.0672	3.7015	2.7019	3.7344	2.2115	2.9208
H3	1.0169	1.6293		2.5903	2.9085	2.4235	3.6097	2.0491	2.4708	3.3386	3.5875	4.1615	3.9478	4.9853	3.6947	4.1475
C4	2.4301	3.3251	2.5903		1.0936	1.0955	1.0938	1.5268	2.1430	2.5185	2.7284	2.7086	3.9061	4.6896	4.2835	4.2187
H5	2.6669	3.6330	2.9085	1.0936		1.7719	1.7790	2.1613	3.0576	2.7738	2.5296	3.0710	4.2123	4.8834	4.4655	4.7617
H6	2.7004	3.6025	2.4235	1.0955	1.7719		1.7689	2.1758	2.4966	3.4783	3.7390	3.7157	4.7313	5.6127	5.0015	4.9090
H7	3.3912	4.1852	3.6097	1.0938	1.7790	1.7689		2.1725	2.4749	2.7661	3.0815	2.4994	4.1955	4.8339	4.8032	4.4184
C8	1.4668	2.0554	2.0491	1.5268	2.1613	2.1758	2.1725		1.1056	1.5305	2.1409	2.1445	2.5675	3.5093	2.8836	2.8103
H9	2.1489	2.4133	2.4708	2.1430	3.0576	2.4966	2.4749	1.1056		2.1398	3.0397	2.4508	2.7921	3.7627	3.2406	2.5868
C10	2.4478	2.7061	3.3386	2.5185	2.7738	3.4783	2.7661	1.5305	2.1398		1.0957	1.0965	1.5304	2.1749	2.1835	2.1807
H11	2.6719	3.0672	3.5875	2.7284	2.5296	3.7390	3.0815	2.1409	3.0397	1.0957		1.7656	2.1609	2.5277	2.4953	3.0790
H12	3.3850	3.7015	4.1615	2.7086	3.0710	3.7157	2.4994	2.1445	2.4508	1.0965	1.7656		2.1568	2.4670	3.0760	2.5444
C13	3.0049	2.7019	3.9478	3.9061	4.2123	4.7313	4.1955	2.5675	2.7921	1.5304	2.1609	2.1568		1.0937	1.0940	1.0955
H14	4.0107	3.7344	4.9853	4.6896	4.8834	5.6127	4.8339	3.5093	3.7627	2.1749	2.5277	2.4670	1.0937		1.7612	1.7672
H15	2.7516	2.2115	3.6947	4.2835	4.4655	5.0015	4.8032	2.8836	3.2406	2.1835	2.4953	3.0760	1.0940	1.7612		1.7734
H16	3.3565	2.9208	4.1475	4.2187	4.7617	4.9090	4.4184	2.8103	2.5868	2.1807	3.0790	2.5444	1.0955	1.7672	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C8	C4	108.522	N1	C8	H9	112.549
N1	C8	C10	109.487	H2	N1	H3	106.528
H2	N1	C8	110.429	H3	N1	C8	109.849
C4	C8	H9	107.927	C4	C8	C10	110.929
H5	C4	H6	108.077	H5	C4	H7	108.835
H5	C4	C8	110.038	H6	C4	H7	107.801
H6	C4	C8	111.076	H7	C4	C8	110.923
C8	C10	H11	108.079	C8	C10	H12	108.303
C8	C10	C13	114.034	H9	C8	C10	107.434
C10	C13	H14	110.860	C10	C13	H15	111.525
C10	C13	H16	111.211	H11	C10	H12	107.301
H11	C10	C13	109.640	H12	C10	C13	109.263
H14	C13	H15	107.231	H14	C13	H16	107.655
H15	C13	H16	108.179

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

using model chemistry: B2PLYP=FULLultrafine/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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All results from a given calculation for CH3C(NH2)HCH2CH3 (2-Butanamine)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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