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	hartrees
Energy at 0K	-213.257817
Energy at 298.15K	-213.270598
Nuclear repulsion energy	186.457901

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3344	0.15
2	A'	3207	3014	21.96
3	A'	3113	2926	51.90
4	A'	3112	2925	29.00
5	A'	3106	2919	1.84
6	A'	3087	2901	8.13
7	A'	1689	1587	22.53
8	A'	1551	1458	4.00
9	A'	1541	1448	0.68
10	A'	1528	1436	0.38
11	A'	1520	1429	0.24
12	A'	1441	1354	2.19
13	A'	1426	1341	7.85
14	A'	1398	1314	2.80
15	A'	1304	1225	4.44
16	A'	1177	1106	5.99
17	A'	1136	1067	9.62
18	A'	1112	1045	4.12
19	A'	1060	996	22.54
20	A'	943	886	44.48
21	A'	899	845	134.22
22	A'	437	411	4.26
23	A'	398	374	0.53
24	A'	181	170	1.93
25	A"	3654	3434	1.45
26	A"	3207	3015	29.65
27	A"	3173	2982	46.41
28	A"	3159	2969	1.88
29	A"	3136	2947	1.71
30	A"	1546	1453	6.50
31	A"	1422	1337	0.72
32	A"	1364	1282	0.31
33	A"	1334	1254	0.00
34	A"	1252	1177	0.02
35	A"	1069	1005	0.65
36	A"	938	882	0.00
37	A"	800	752	0.40
38	A"	751	706	3.82
39	A"	301	283	46.30
40	A"	267	251	0.28
41	A"	131	123	0.31
42	A"	117	110	2.92

Atom	x (Å)	y (Å)	z (Å)
N1	2.526	0.395	0.000
C2	1.322	-0.428	0.000
C3	0.000	0.328	0.000
C4	-1.207	-0.597	0.000
C5	-2.522	0.166	0.000
H6	2.506	1.009	0.806
H7	2.506	1.009	-0.806
H8	1.363	-1.082	0.874
H9	1.363	-1.082	-0.874
H10	-0.039	0.981	-0.876
H11	-0.039	0.981	0.876
H12	-1.159	-1.250	0.874
H13	-1.159	-1.250	-0.874
H14	-3.378	-0.507	0.000
H15	-2.600	0.805	0.880
H16	-2.600	0.805	-0.880

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4587	2.5269	3.8625	5.0536	1.0132	1.0132	2.0731	2.0731	2.7729	2.7729	4.1296	4.1296	5.9727	5.2175	5.2175
C2	1.4587		1.5229	2.5345	3.8901	2.0292	2.0292	1.0919	1.0919	2.1462	2.1462	2.7563	2.7563	4.7008	4.2047	4.2047
C3	2.5269	1.5229		1.5205	2.5276	2.7190	2.7190	2.1469	2.1469	1.0940	1.0940	2.1444	2.1444	3.4799	2.7864	2.7864
C4	3.8625	2.5345	1.5205		1.5210	4.1249	4.1249	2.7575	2.7575	2.1505	2.1505	1.0923	1.0923	2.1731	2.1635	2.1635
C5	5.0536	3.8901	2.5276	1.5210		5.1618	5.1618	4.1737	4.1737	2.7571	2.7571	2.1515	2.1515	1.0892	1.0897	1.0897
H6	1.0132	2.0292	2.7190	4.1249	5.1618		1.6111	2.3842	2.9154	3.0503	2.5457	4.3064	4.6219	6.1296	5.1111	5.3813
H7	1.0132	2.0292	2.7190	4.1249	5.1618	1.6111		2.9154	2.3842	2.5457	3.0503	4.6219	4.3064	6.1296	5.3813	5.1111
H8	2.0731	1.0919	2.1469	2.7575	4.1737	2.3842	2.9154		1.7473	3.0472	2.4945	2.5282	3.0736	4.8552	4.3898	4.7270
H9	2.0731	1.0919	2.1469	2.7575	4.1737	2.9154	2.3842	1.7473		2.4945	3.0472	3.0736	2.5282	4.8552	4.7270	4.3898
H10	2.7729	2.1462	1.0940	2.1505	2.7571	3.0503	2.5457	3.0472	2.4945		1.7529	3.0497	2.4971	3.7599	3.1111	2.5680
H11	2.7729	2.1462	1.0940	2.1505	2.7571	2.5457	3.0503	2.4945	3.0472	1.7529		2.4971	3.0497	3.7599	2.5680	3.1111
H12	4.1296	2.7563	2.1444	1.0923	2.1515	4.3064	4.6219	2.5282	3.0736	3.0497	2.4971		1.7486	2.4978	2.5097	3.0620
H13	4.1296	2.7563	2.1444	1.0923	2.1515	4.6219	4.3064	3.0736	2.5282	2.4971	3.0497	1.7486		2.4978	3.0620	2.5097
H14	5.9727	4.7008	3.4799	2.1731	1.0892	6.1296	6.1296	4.8552	4.8552	3.7599	3.7599	2.4978	2.4978		1.7608	1.7608
H15	5.2175	4.2047	2.7864	2.1635	1.0897	5.1111	5.3813	4.3898	4.7270	3.1111	2.5680	2.5097	3.0620	1.7608		1.7596
H16	5.2175	4.2047	2.7864	2.1635	1.0897	5.3813	5.1111	4.7270	4.3898	2.5680	3.1111	3.0620	2.5097	1.7608	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.861	N1	C2	H8	107.870
N1	C2	H9	107.870	C2	N1	H6	109.020
C2	N1	H7	109.020	C2	C3	C4	112.769
C2	C3	H10	109.102	C2	C3	H11	109.102
C3	C2	H8	109.268	C3	C2	H9	109.268
C3	C4	C5	112.407	C3	C4	H12	109.216
C3	C4	H13	109.216	C4	C3	H10	109.595
C4	C3	H11	109.595	C4	C5	H14	111.652
C4	C5	H15	110.851	C4	C5	H16	110.851
C5	C4	H12	109.736	C5	C4	H13	109.736
H6	N1	H7	105.326	H8	C2	H9	106.279
H10	C3	H11	106.479	H12	C4	H13	106.343
H14	C5	H15	107.823	H14	C5	H16	107.823
H15	C5	H16	107.677

All results from a given calculation for C(NH₂)H₂CH₂CH₂CH₃ (1-Butanamine)

using model chemistry: MP2=FULL/6-31G(2df,p)

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 C(NH2)H2CH2CH2CH3 (1-Butanamine)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C(NH₂)H₂CH₂CH₂CH₃ (1-Butanamine)