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	hartrees
Energy at 0K	-213.555561
Energy at 298.15K	-213.568077
Nuclear repulsion energy	184.406709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3389	3359	3.19
2	A'	3035	3008	41.04
3	A'	2962	2935	42.21
4	A'	2953	2926	90.52
5	A'	2946	2919	0.08
6	A'	2928	2902	13.26
7	A'	1616	1602	21.51
8	A'	1461	1448	6.45
9	A'	1450	1437	0.50
10	A'	1439	1426	0.49
11	A'	1430	1417	0.27
12	A'	1361	1349	2.42
13	A'	1345	1333	8.15
14	A'	1328	1316	3.53
15	A'	1242	1231	3.19
16	A'	1113	1103	5.22
17	A'	1065	1056	4.67
18	A'	1043	1033	4.76
19	A'	991	982	28.54
20	A'	889	881	38.19
21	A'	841	833	154.99
22	A'	413	410	5.39
23	A'	379	375	0.44
24	A'	171	170	2.24
25	A"	3467	3436	0.75
26	A"	3030	3002	59.17
27	A"	2995	2968	75.12
28	A"	2979	2951	0.85
29	A"	2955	2928	1.59
30	A"	1450	1437	8.22
31	A"	1352	1340	1.47
32	A"	1288	1277	0.45
33	A"	1268	1256	0.01
34	A"	1186	1175	0.02
35	A"	1020	1011	0.42
36	A"	893	885	0.02
37	A"	764	757	0.37
38	A"	717	711	4.00
39	A"	303	300	44.43
40	A"	241	239	0.05
41	A"	121	119	0.49
42	A"	108	107	2.27

Atom	x (Å)	y (Å)	z (Å)
N1	2.557	0.405	0.000
C2	1.344	-0.423	0.000
C3	0.000	0.327	0.000
C4	-1.223	-0.598	0.000
C5	-2.557	0.155	0.000
H6	2.542	1.026	0.815
H7	2.542	1.026	-0.815
H8	1.390	-1.088	0.881
H9	1.390	-1.088	-0.881
H10	-0.039	0.992	-0.884
H11	-0.039	0.992	0.884
H12	-1.174	-1.263	0.882
H13	-1.174	-1.263	-0.882
H14	-3.414	-0.537	0.000
H15	-2.650	0.800	0.889
H16	-2.650	0.800	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4686	2.5582	3.9113	5.1206	1.0247	1.0247	2.0899	2.0899	2.8047	2.8047	4.1813	4.1813	6.0450	5.2970	5.2970
C2	1.4686		1.5389	2.5733	3.9438	2.0486	2.0486	1.1048	1.1048	2.1669	2.1669	2.7974	2.7974	4.7594	4.2704	4.2704
C3	2.5582	1.5389		1.5340	2.5632	2.7592	2.7592	2.1699	2.1699	1.1069	1.1069	2.1644	2.1644	3.5217	2.8347	2.8347
C4	3.9113	2.5733	1.5340		1.5320	4.1807	4.1807	2.8004	2.8004	2.1709	2.1709	1.1051	1.1051	2.1916	2.1867	2.1867
C5	5.1206	3.9438	2.5632	1.5320		5.2368	5.2368	4.2306	4.2306	2.7971	2.7971	2.1678	2.1678	1.1011	1.1022	1.1022
H6	1.0247	2.0486	2.7592	4.1807	5.2368		1.6306	2.4078	2.9446	3.0905	2.5821	4.3647	4.6826	6.2111	5.1971	5.4688
H7	1.0247	2.0486	2.7592	4.1807	5.2368	1.6306		2.9446	2.4078	2.5821	3.0905	4.6826	4.3647	6.2111	5.4688	5.1971
H8	2.0899	1.1048	2.1699	2.8004	4.2306	2.4078	2.9446		1.7620	3.0792	2.5229	2.5699	3.1164	4.9146	4.4589	4.7972
H9	2.0899	1.1048	2.1699	2.8004	4.2306	2.9446	2.4078	1.7620		2.5229	3.0792	3.1164	2.5699	4.9146	4.7972	4.4589
H10	2.8047	2.1669	1.1069	2.1709	2.7971	3.0905	2.5821	3.0792	2.5229		1.7685	3.0806	2.5241	3.8090	3.1615	2.6177
H11	2.8047	2.1669	1.1069	2.1709	2.7971	2.5821	3.0905	2.5229	3.0792	1.7685		2.5241	3.0806	3.8090	2.6177	3.1615
H12	4.1813	2.7974	2.1644	1.1051	2.1678	4.3647	4.6826	2.5699	3.1164	3.0806	2.5241		1.7637	2.5140	2.5364	3.0931
H13	4.1813	2.7974	2.1644	1.1051	2.1678	4.6826	4.3647	3.1164	2.5699	2.5241	3.0806	1.7637		2.5140	3.0931	2.5364
H14	6.0450	4.7594	3.5217	2.1916	1.1011	6.2111	6.2111	4.9146	4.9146	3.8090	3.8090	2.5140	2.5140		1.7782	1.7782
H15	5.2970	4.2704	2.8347	2.1867	1.1022	5.1971	5.4688	4.4589	4.7972	3.1615	2.6177	2.5364	3.0931	1.7782		1.7770
H16	5.2970	4.2704	2.8347	2.1867	1.1022	5.4688	5.1971	4.7972	4.4589	2.6177	3.1615	3.0931	2.5364	1.7782	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.539	N1	C2	H8	107.770
N1	C2	H9	107.770	C2	N1	H6	109.205
C2	N1	H7	109.205	C2	C3	C4	113.733
C2	C3	H10	108.873	C2	C3	H11	108.873
C3	C2	H8	109.227	C3	C2	H9	109.227
C3	C4	C5	113.439	C3	C4	H12	109.111
C3	C4	H13	109.111	C4	C3	H10	109.515
C4	C3	H11	109.515	C4	C5	H14	111.626
C4	C5	H15	111.168	C4	C5	H16	111.168
C5	C4	H12	109.513	C5	C4	H13	109.513
H6	N1	H7	105.440	H8	C2	H9	105.774
H10	C3	H11	106.043	H12	C4	H13	105.874
H14	C5	H15	107.620	H14	C5	H16	107.620
H15	C5	H16	107.439

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

using model chemistry: PBEPBE/6-311G**

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	-0.435
2	C	-0.144
3	C	-0.254
4	C	-0.267
5	C	-0.331
6	H	0.184
7	H	0.184
8	H	0.125
9	H	0.125
10	H	0.107
11	H	0.107
12	H	0.122
13	H	0.122
14	H	0.120
15	H	0.117
16	H	0.117

	x	y	z	Total
	-1.016	0.793	0.000	1.289
CHELPG
AIM
ESP

	x	y	z
x	10.049	0.313	0.000
y	0.313	8.160	0.000
z	0.000	0.000	7.748

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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