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	hartrees
Energy at 0K	-38.026517
Energy at 298.15K	-38.039365
Nuclear repulsion energy	108.293772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3350	0.72
2	A'	3274	2940	96.67
3	A'	3235	2905	87.71
4	A'	3215	2887	16.23
5	A'	3205	2878	89.03
6	A'	3193	2867	48.01
7	A'	1827	1641	28.51
8	A'	1636	1469	2.83
9	A'	1628	1462	0.09
10	A'	1617	1452	0.61
11	A'	1614	1450	0.40
12	A'	1562	1402	8.55
13	A'	1544	1387	6.11
14	A'	1496	1343	5.74
15	A'	1391	1249	16.79
16	A'	1228	1102	8.77
17	A'	1168	1048	35.96
18	A'	1132	1017	3.37
19	A'	1090	978	24.39
20	A'	984	883	98.66
21	A'	947	850	80.25
22	A'	451	405	5.69
23	A'	411	369	0.56
24	A'	191	171	3.01
25	A"	3818	3429	0.01
26	A"	3282	2948	273.45
27	A"	3273	2939	0.08
28	A"	3245	2914	15.68
29	A"	3218	2890	9.27
30	A"	1626	1460	5.71
31	A"	1501	1348	0.81
32	A"	1440	1293	0.25
33	A"	1409	1265	0.06
34	A"	1312	1178	0.02
35	A"	1115	1001	1.16
36	A"	975	875	0.19
37	A"	825	741	0.56
38	A"	764	686	1.33
39	A"	281	253	64.00
40	A"	261	234	0.75
41	A"	127	114	0.03
42	A"	116	104	4.09

Atom	x (Å)	y (Å)	z (Å)
N1	2.543	0.431	0.000
C2	1.346	-0.420	0.000
C3	0.000	0.332	0.000
C4	-1.215	-0.615	0.000
C5	-2.558	0.140	0.000
H6	2.538	1.033	0.807
H7	2.538	1.033	-0.807
H8	1.402	-1.071	0.875
H9	1.402	-1.071	-0.875
H10	-0.047	0.985	-0.878
H11	-0.047	0.985	0.878
H12	-1.166	-1.268	0.876
H13	-1.166	-1.268	-0.876
H14	-3.401	-0.553	0.000
H15	-2.648	0.779	0.883
H16	-2.648	0.779	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4687	2.5451	3.9011	5.1089	1.0070	1.0070	2.0795	2.0795	2.7904	2.7904	4.1727	4.1727	6.0252	5.2768	5.2768
C2	1.4687		1.5418	2.5686	3.9437	2.0458	2.0458	1.0918	1.0918	2.1646	2.1646	2.7924	2.7924	4.7492	4.2622	4.2622
C3	2.5451	1.5418		1.5405	2.5647	2.7544	2.7544	2.1673	2.1673	1.0952	1.0952	2.1646	2.1646	3.5143	2.8265	2.8265
C4	3.9011	2.5686	1.5405		1.5406	4.1782	4.1782	2.7964	2.7964	2.1669	2.1669	1.0935	1.0935	2.1871	2.1851	2.1851
C5	5.1089	3.9437	2.5647	1.5406		5.2361	5.2361	4.2317	4.2317	2.7904	2.7904	2.1648	2.1648	1.0919	1.0929	1.0929
H6	1.0070	2.0458	2.7544	4.1782	5.2361		1.6139	2.3927	2.9239	3.0863	2.5868	4.3615	4.6745	6.2005	5.1929	5.4603
H7	1.0070	2.0458	2.7544	4.1782	5.2361	1.6139		2.9239	2.3927	2.5868	3.0863	4.6745	4.3615	6.2005	5.4603	5.1929
H8	2.0795	1.0918	2.1673	2.7964	4.2317	2.3927	2.9239		1.7497	3.0655	2.5151	2.5752	3.1141	4.9093	4.4517	4.7861
H9	2.0795	1.0918	2.1673	2.7964	4.2317	2.9239	2.3927	1.7497		2.5151	3.0655	3.1141	2.5752	4.9093	4.7861	4.4517
H10	2.7904	2.1646	1.0952	2.1669	2.7904	3.0863	2.5868	3.0655	2.5151		1.7555	3.0664	2.5153	3.7928	3.1472	2.6089
H11	2.7904	2.1646	1.0952	2.1669	2.7904	2.5868	3.0863	2.5151	3.0655	1.7555		2.5153	3.0664	3.7928	2.6089	3.1472
H12	4.1727	2.7924	2.1646	1.0935	2.1648	4.3615	4.6745	2.5752	3.1141	3.0664	2.5153		1.7523	2.5049	2.5264	3.0783
H13	4.1727	2.7924	2.1646	1.0935	2.1648	4.6745	4.3615	3.1141	2.5752	2.5153	3.0664	1.7523		2.5049	3.0783	2.5264
H14	6.0252	4.7492	3.5143	2.1871	1.0919	6.2005	6.2005	4.9093	4.9093	3.7928	3.7928	2.5049	2.5049		1.7661	1.7661
H15	5.2768	4.2622	2.8265	2.1851	1.0929	5.1929	5.4603	4.4517	4.7861	3.1472	2.6089	2.5264	3.0783	1.7661		1.7652
H16	5.2768	4.2622	2.8265	2.1851	1.0929	5.4603	5.1929	4.7861	4.4517	2.6089	3.1472	3.0783	2.5264	1.7661	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.408	N1	C2	H8	107.698
N1	C2	H9	107.698	C2	N1	H6	110.046
C2	N1	H7	110.046	C2	C3	C4	112.885
C2	C3	H10	109.170	C2	C3	H11	109.170
C3	C2	H8	109.575	C3	C2	H9	109.575
C3	C4	C5	112.690	C3	C4	H12	109.358
C3	C4	H13	109.358	C4	C3	H10	109.440
C4	C3	H11	109.440	C4	C5	H14	111.219
C4	C5	H15	111.000	C4	C5	H16	111.000
C5	C4	H12	109.370	C5	C4	H13	109.370
H6	N1	H7	106.511	H8	C2	H9	106.504
H10	C3	H11	106.537	H12	C4	H13	106.504
H14	C5	H15	107.871	H14	C5	H16	107.871
H15	C5	H16	107.726

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

using model chemistry: HF/CEP-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	-0.606
2	C	-0.086
3	C	-0.190
4	C	-0.147
5	C	-0.309
6	H	0.277
7	H	0.277
8	H	0.089
9	H	0.089
10	H	0.068
11	H	0.068
12	H	0.076
13	H	0.076
14	H	0.136
15	H	0.090
16	H	0.090

	x	y	z	Total
	-1.391	0.901	0.000	1.657
CHELPG
AIM
ESP

	x	y	z
x	8.244	0.254	0.000
y	0.254	6.664	0.000
z	0.000	0.000	6.488

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/CEP-31G*

States and conformations

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