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	hartrees
Energy at 0K	-213.817149
Energy at 298.15K	-213.829805
Nuclear repulsion energy	184.871914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3340	2.00
2	A'	3111	2989	41.81
3	A'	3037	2918	38.56
4	A'	3031	2912	80.80
5	A'	3022	2903	5.45
6	A'	3004	2886	16.44
7	A'	1674	1608	19.34
8	A'	1526	1466	2.28
9	A'	1515	1455	0.39
10	A'	1503	1444	0.39
11	A'	1497	1438	0.29
12	A'	1428	1372	1.13
13	A'	1412	1357	8.40
14	A'	1388	1334	3.01
15	A'	1295	1245	9.42
16	A'	1147	1102	6.22
17	A'	1090	1048	6.14
18	A'	1062	1020	5.86
19	A'	1015	975	33.87
20	A'	915	879	36.69
21	A'	870	836	153.12
22	A'	428	411	5.21
23	A'	390	375	0.37
24	A'	181	173	2.19
25	A"	3559	3420	0.79
26	A"	3106	2984	63.27
27	A"	3075	2954	72.74
28	A"	3056	2936	4.24
29	A"	3032	2914	3.02
30	A"	1514	1455	5.49
31	A"	1397	1343	0.82
32	A"	1337	1285	0.32
33	A"	1315	1264	0.00
34	A"	1236	1188	0.01
35	A"	1052	1011	0.57
36	A"	925	889	0.00
37	A"	791	760	0.41
38	A"	741	712	3.40
39	A"	307	295	50.54
40	A"	250	240	0.10
41	A"	125	120	0.29
42	A"	113	108	2.76

Atom	x (Å)	y (Å)	z (Å)
N1	2.549	0.417	0.000
C2	1.344	-0.418	0.000
C3	0.000	0.328	0.000
C4	-1.218	-0.604	0.000
C5	-2.555	0.144	0.000
H6	2.537	1.032	0.812
H7	2.537	1.032	-0.812
H8	1.393	-1.077	0.877
H9	1.393	-1.077	-0.877
H10	-0.044	0.988	-0.879
H11	-0.044	0.988	0.879
H12	-1.168	-1.263	0.877
H13	-1.168	-1.263	-0.877
H14	-3.402	-0.550	0.000
H15	-2.651	0.785	0.884
H16	-2.651	0.785	-0.884

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4655	2.5504	3.9026	5.1112	1.0184	1.0184	2.0820	2.0820	2.7964	2.7964	4.1722	4.1722	6.0289	5.2869	5.2869
C2	1.4655		1.5370	2.5687	3.9392	2.0450	2.0450	1.0979	1.0979	2.1620	2.1620	2.7919	2.7919	4.7478	4.2642	4.2642
C3	2.5504	1.5370		1.5336	2.5617	2.7547	2.7547	2.1642	2.1642	1.1002	1.1002	2.1603	2.1603	3.5136	2.8312	2.8312
C4	3.9026	2.5687	1.5336		1.5317	4.1751	4.1751	2.7948	2.7948	2.1648	2.1648	1.0986	1.0986	2.1846	2.1820	2.1820
C5	5.1112	3.9392	2.5617	1.5317		5.2320	5.2320	4.2246	4.2246	2.7918	2.7918	2.1616	2.1616	1.0949	1.0959	1.0959
H6	1.0184	2.0450	2.7547	4.1751	5.2320		1.6233	2.3996	2.9332	3.0851	2.5815	4.3586	4.6738	6.1992	5.1938	5.4630
H7	1.0184	2.0450	2.7547	4.1751	5.2320	1.6233		2.9332	2.3996	2.5815	3.0851	4.6738	4.3586	6.1992	5.4630	5.1938
H8	2.0820	1.0979	2.1642	2.7948	4.2246	2.3996	2.9332		1.7530	3.0678	2.5158	2.5681	3.1096	4.9030	4.4519	4.7872
H9	2.0820	1.0979	2.1642	2.7948	4.2246	2.9332	2.3996	1.7530		2.5158	3.0678	3.1096	2.5681	4.9030	4.7872	4.4519
H10	2.7964	2.1620	1.1002	2.1648	2.7918	3.0851	2.5815	3.0678	2.5158		1.7583	3.0690	2.5169	3.7973	3.1538	2.6151
H11	2.7964	2.1620	1.1002	2.1648	2.7918	2.5815	3.0851	2.5158	3.0678	1.7583		2.5169	3.0690	3.7973	2.6151	3.1538
H12	4.1722	2.7919	2.1603	1.0986	2.1616	4.3586	4.6738	2.5681	3.1096	3.0690	2.5169		1.7539	2.5036	2.5284	3.0810
H13	4.1722	2.7919	2.1603	1.0986	2.1616	4.6738	4.3586	3.1096	2.5681	2.5169	3.0690	1.7539		2.5036	3.0810	2.5284
H14	6.0289	4.7478	3.5136	2.1846	1.0949	6.1992	6.1992	4.9030	4.9030	3.7973	3.7973	2.5036	2.5036		1.7685	1.7685
H15	5.2869	4.2642	2.8312	2.1820	1.0959	5.1938	5.4630	4.4519	4.7872	3.1538	2.6151	2.5284	3.0810	1.7685		1.7674
H16	5.2869	4.2642	2.8312	2.1820	1.0959	5.4630	5.1938	4.7872	4.4519	2.6151	3.1538	3.0810	2.5284	1.7685	1.7674

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.274	N1	C2	H8	107.757
N1	C2	H9	107.757	C2	N1	H6	109.510
C2	N1	H7	109.510	C2	C3	C4	113.555
C2	C3	H10	109.008	C2	C3	H11	109.008
C3	C2	H8	109.307	C3	C2	H9	109.307
C3	C4	C5	113.380	C3	C4	H12	109.198
C3	C4	H13	109.198	C4	C3	H10	109.458
C4	C3	H11	109.458	C4	C5	H14	111.471
C4	C5	H15	111.197	C4	C5	H16	111.197
C5	C4	H12	109.430	C5	C4	H13	109.430
H6	N1	H7	105.681	H8	C2	H9	105.940
H10	C3	H11	106.083	H12	C4	H13	105.934
H14	C5	H15	107.651	H14	C5	H16	107.651
H15	C5	H16	107.479

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

using model chemistry: B3LYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.595
2	C	-0.058
3	C	-0.173
4	C	-0.174
5	C	-0.317
6	H	0.232
7	H	0.232
8	H	0.100
9	H	0.100
10	H	0.082
11	H	0.082
12	H	0.093
13	H	0.093
14	H	0.101
15	H	0.102
16	H	0.102

	x	y	z	Total
	-1.125	0.858	0.000	1.415
CHELPG
AIM
ESP

	x	y	z
x	8.727	0.408	0.000
y	0.408	7.209	0.000
z	0.000	0.000	7.081

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-31G**

States and conformations

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