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	hartrees
Energy at 0K	-212.492372
Energy at 298.15K	-212.504879
Nuclear repulsion energy	182.357991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3214	10.14
2	A'	3028	3011	43.31
3	A'	2968	2952	72.69
4	A'	2967	2951	32.85
5	A'	2957	2941	4.86
6	A'	2941	2925	10.10
7	A'	1682	1673	12.02
8	A'	1538	1529	4.43
9	A'	1524	1516	0.91
10	A'	1512	1503	0.13
11	A'	1501	1492	0.99
12	A'	1422	1414	2.26
13	A'	1363	1355	2.82
14	A'	1357	1350	2.63
15	A'	1289	1282	1.67
16	A'	1113	1107	4.71
17	A'	1038	1032	5.04
18	A'	992	987	0.92
19	A'	937	932	22.19
20	A'	878	873	2.27
21	A'	722	718	237.37
22	A'	407	405	5.70
23	A'	376	374	0.18
24	A'	171	170	2.55
25	A"	3324	3306	8.65
26	A"	3031	3014	82.30
27	A"	3012	2995	38.39
28	A"	2988	2971	2.32
29	A"	2966	2949	1.01
30	A"	1531	1523	6.93
31	A"	1378	1370	2.06
32	A"	1336	1329	0.30
33	A"	1312	1305	0.15
34	A"	1230	1223	0.03
35	A"	1057	1052	0.83
36	A"	924	919	0.03
37	A"	785	781	0.91
38	A"	735	731	5.11
39	A"	313	311	57.53
40	A"	241	240	0.02
41	A"	125	125	0.98
42	A"	110	110	2.15

Atom	x (Å)	y (Å)	z (Å)
N1	2.596	0.373	0.000
C2	1.346	-0.457	0.000
C3	0.000	0.338	0.000
C4	-1.247	-0.593	0.000
C5	-2.585	0.202	0.000
H6	2.612	0.987	0.837
H7	2.612	0.987	-0.837
H8	1.380	-1.110	0.890
H9	1.380	-1.110	-0.890
H10	-0.029	0.992	-0.892
H11	-0.029	0.992	0.892
H12	-1.209	-1.249	0.890
H13	-1.209	-1.249	-0.890
H14	-3.452	-0.481	0.000
H15	-2.652	0.846	0.894
H16	-2.652	0.846	-0.894

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4999	2.5958	3.9625	5.1836	1.0380	1.0380	2.1136	2.1136	2.8408	2.8408	4.2300	4.2300	6.1073	5.3443	5.3443
C2	1.4999		1.5630	2.5971	3.9861	2.0944	2.0944	1.1041	1.1041	2.1882	2.1882	2.8187	2.8187	4.7980	4.2991	4.2991
C3	2.5958	1.5630		1.5564	2.5888	2.8185	2.8185	2.1891	2.1891	1.1070	1.1070	2.1837	2.1837	3.5476	2.8445	2.8445
C4	3.9625	2.5971	1.5564		1.5561	4.2533	4.2533	2.8219	2.8219	2.1892	2.1892	1.1057	1.1057	2.2073	2.2006	2.2006
C5	5.1836	3.9861	2.5888	1.5561		5.3223	5.3223	4.2705	4.2705	2.8201	2.8201	2.1886	2.1886	1.1031	1.1036	1.1036
H6	1.0380	2.0944	2.8185	4.2533	5.3223		1.6742	2.4321	2.9823	3.1571	2.6419	4.4267	4.7512	6.2947	5.2663	5.5431
H7	1.0380	2.0944	2.8185	4.2533	5.3223	1.6742		2.9823	2.4321	2.6419	3.1571	4.7512	4.4267	6.2947	5.5431	5.2663
H8	2.1136	1.1041	2.1891	2.8219	4.2705	2.4321	2.9823		1.7792	3.0954	2.5311	2.5927	3.1444	4.9534	4.4818	4.8235
H9	2.1136	1.1041	2.1891	2.8219	4.2705	2.9823	2.4321	1.7792		2.5311	3.0954	3.1444	2.5927	4.9534	4.8235	4.4818
H10	2.8408	2.1882	1.1070	2.1892	2.8201	3.1571	2.6419	3.0954	2.5311		1.7845	3.0963	2.5322	3.8313	3.1764	2.6269
H11	2.8408	2.1882	1.1070	2.1892	2.8201	2.6419	3.1571	2.5311	3.0954	1.7845		2.5322	3.0963	3.8313	2.6269	3.1764
H12	4.2300	2.8187	2.1837	1.1057	2.1886	4.4267	4.7512	2.5927	3.1444	3.0963	2.5322		1.7790	2.5323	2.5438	3.1065
H13	4.2300	2.8187	2.1837	1.1057	2.1886	4.7512	4.4267	3.1444	2.5927	2.5322	3.0963	1.7790		2.5323	3.1065	2.5438
H14	6.1073	4.7980	3.5476	2.2073	1.1031	6.2947	6.2947	4.9534	4.9534	3.8313	3.8313	2.5323	2.5323		1.7883	1.7883
H15	5.3443	4.2991	2.8445	2.2006	1.1036	5.2663	5.5431	4.4818	4.8235	3.1764	2.6269	2.5438	3.1065	1.7883		1.7872
H16	5.3443	4.2991	2.8445	2.2006	1.1036	5.5431	5.2663	4.8235	4.4818	2.6269	3.1764	3.1065	2.5438	1.7883	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.859	N1	C2	H8	107.544
N1	C2	H9	107.544	C2	N1	H6	109.887
C2	N1	H7	109.887	C2	C3	C4	112.721
C2	C3	H10	108.875	C2	C3	H11	108.875
C3	C2	H8	109.108	C3	C2	H9	109.108
C3	C4	C5	112.557	C3	C4	H12	109.056
C3	C4	H13	109.056	C4	C3	H10	109.406
C4	C3	H11	109.406	C4	C5	H14	111.061
C4	C5	H15	110.509	C4	C5	H16	110.509
C5	C4	H12	109.450	C5	C4	H13	109.450
H6	N1	H7	107.491	H8	C2	H9	107.356
H10	C3	H11	107.413	H12	C4	H13	107.123
H14	C5	H15	108.265	H14	C5	H16	108.265
H15	C5	H16	108.136

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

using model chemistry: BLYP/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	-0.596
2	C	-0.219
3	C	-0.349
4	C	-0.349
5	C	-0.515
6	H	0.240
7	H	0.240
8	H	0.182
9	H	0.182
10	H	0.161
11	H	0.161
12	H	0.172
13	H	0.172
14	H	0.173
15	H	0.173
16	H	0.173

	x	y	z	Total
	-1.093	0.959	0.000	1.454
CHELPG
AIM
ESP

	x	y	z
x	8.487	0.502	0.000
y	0.502	6.756	0.000
z	0.000	0.000	6.771

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/3-21G

States and conformations

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