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	hartrees
Energy at 0K	-39.078486
Energy at 298.15K	-39.090930
Nuclear repulsion energy	107.100362

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3393	3.63
2	A'	3063	2985	71.66
3	A'	2991	2914	92.40
4	A'	2977	2901	39.52
5	A'	2969	2893	56.30
6	A'	2958	2882	21.52
7	A'	1698	1655	33.42
8	A'	1534	1495	7.91
9	A'	1521	1483	1.12
10	A'	1513	1475	0.50
11	A'	1504	1466	0.47
12	A'	1429	1392	3.39
13	A'	1393	1357	11.36
14	A'	1380	1345	1.28
15	A'	1297	1264	1.29
16	A'	1131	1102	8.41
17	A'	1087	1060	22.80
18	A'	1061	1034	2.15
19	A'	992	967	10.56
20	A'	902	879	7.51
21	A'	641	624	324.90
22	A'	417	406	13.95
23	A'	382	372	0.49
24	A'	176	172	2.66
25	A"	3608	3516	0.77
26	A"	3063	2985	144.86
27	A"	3047	2969	56.27
28	A"	3015	2938	14.15
29	A"	2991	2915	1.33
30	A"	1520	1482	8.25
31	A"	1373	1338	0.27
32	A"	1324	1291	0.24
33	A"	1302	1269	0.12
34	A"	1230	1199	0.10
35	A"	1036	1010	0.01
36	A"	919	896	0.24
37	A"	790	770	0.32
38	A"	741	722	3.73
39	A"	248	242	51.03
40	A"	232	226	0.41
41	A"	113	110	0.43
42	A"	104	101	3.13

Atom	x (Å)	y (Å)	z (Å)
N1	2.576	0.378	0.000
C2	1.345	-0.449	0.000
C3	0.000	0.337	0.000
C4	-1.249	-0.586	0.000
C5	-2.587	0.198	0.000
H6	2.709	0.933	0.842
H7	2.709	0.933	-0.842
H8	1.382	-1.107	0.880
H9	1.382	-1.107	-0.880
H10	-0.029	0.997	-0.884
H11	-0.029	0.997	0.884
H12	-1.212	-1.246	0.882
H13	-1.212	-1.246	-0.882
H14	-3.449	-0.484	0.000
H15	-2.667	0.842	0.888
H16	-2.667	0.842	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4826	2.5758	3.9438	5.1659	1.0175	1.0175	2.0990	2.0990	2.8189	2.8189	4.2140	4.2140	6.0860	5.3377	5.3377
C2	1.4826		1.5578	2.5971	3.9848	2.1167	2.1167	1.1001	1.1001	2.1814	2.1814	2.8194	2.8194	4.7941	4.3070	4.3070
C3	2.5758	1.5578		1.5531	2.5910	2.8989	2.8989	2.1844	2.1844	1.1033	1.1033	2.1804	2.1804	3.5456	2.8561	2.8561
C4	3.9438	2.5971	1.5531		1.5512	4.3223	4.3223	2.8224	2.8224	2.1856	2.1856	1.1022	1.1022	2.2029	2.1998	2.1998
C5	5.1659	3.9848	2.5910	1.5512		5.4132	5.4132	4.2698	4.2698	2.8226	2.8226	2.1806	2.1806	1.0988	1.0996	1.0996
H6	1.0175	2.1167	2.8989	4.3223	5.4132		1.6841	2.4345	2.9820	3.2371	2.7389	4.4861	4.8057	6.3752	5.3776	5.6488
H7	1.0175	2.1167	2.8989	4.3223	5.4132	1.6841		2.9820	2.4345	2.7389	3.2371	4.8057	4.4861	6.3752	5.6488	5.3776
H8	2.0990	1.1001	2.1844	2.8224	4.2698	2.4345	2.9820		1.7610	3.0872	2.5334	2.5971	3.1385	4.9500	4.4937	4.8291
H9	2.0990	1.1001	2.1844	2.8224	4.2698	2.9820	2.4345	1.7610		2.5334	3.0872	3.1385	2.5971	4.9500	4.8291	4.4937
H10	2.8189	2.1814	1.1033	2.1856	2.8226	3.2371	2.7389	3.0872	2.5334		1.7677	3.0904	2.5364	3.8308	3.1821	2.6434
H11	2.8189	2.1814	1.1033	2.1856	2.8226	2.7389	3.2371	2.5334	3.0872	1.7677		2.5364	3.0904	3.8308	2.6434	3.1821
H12	4.2140	2.8194	2.1804	1.1022	2.1806	4.4861	4.8057	2.5971	3.1385	3.0904	2.5364		1.7635	2.5231	2.5454	3.1000
H13	4.2140	2.8194	2.1804	1.1022	2.1806	4.8057	4.4861	3.1385	2.5971	2.5364	3.0904	1.7635		2.5231	3.1000	2.5454
H14	6.0860	4.7941	3.5456	2.2029	1.0988	6.3752	6.3752	4.9500	4.9500	3.8308	3.8308	2.5231	2.5231		1.7765	1.7765
H15	5.3377	4.3070	2.8561	2.1998	1.0996	5.3776	5.6488	4.4937	4.8291	3.1821	2.6434	2.5454	3.1000	1.7765		1.7754
H16	5.3377	4.3070	2.8561	2.1998	1.0996	5.6488	5.3776	4.8291	4.4937	2.6434	3.1821	3.1000	2.5454	1.7765	1.7754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.800	N1	C2	H8	107.810
N1	C2	H9	107.810	C2	N1	H6	114.417
C2	N1	H7	114.417	C2	C3	C4	113.199
C2	C3	H10	108.917	C2	C3	H11	108.917
C3	C2	H8	109.337	C3	C2	H9	109.337
C3	C4	C5	113.162	C3	C4	H12	109.219
C3	C4	H13	109.219	C4	C3	H10	109.559
C4	C3	H11	109.559	C4	C5	H14	111.320
C4	C5	H15	111.025	C4	C5	H16	111.025
C5	C4	H12	109.373	C5	C4	H13	109.373
H6	N1	H7	111.706	H8	C2	H9	106.328
H10	C3	H11	106.464	H12	C4	H13	106.261
H14	C5	H15	107.820	H14	C5	H16	107.820
H15	C5	H16	107.668

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

using model chemistry: B3LYP/CEP-121G

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	-0.536
2	C	-0.256
3	C	-0.203
4	C	-0.198
5	C	-0.470
6	H	0.257
7	H	0.257
8	H	0.137
9	H	0.137
10	H	0.103
11	H	0.103
12	H	0.123
13	H	0.123
14	H	0.145
15	H	0.140
16	H	0.140

	x	y	z	Total
	-0.933	0.892	0.000	1.291
CHELPG
AIM
ESP

	x	y	z
x	9.510	0.287	0.000
y	0.287	7.909	0.000
z	0.000	0.000	7.744

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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