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	hartrees
Energy at 0K	-39.138114
Energy at 298.15K	-39.150655
Nuclear repulsion energy	107.604930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3446	3340	5.30
2	A'	3075	2981	64.27
3	A'	3011	2919	90.70
4	A'	3007	2915	45.93
5	A'	2996	2905	21.79
6	A'	2979	2887	25.41
7	A'	1699	1647	28.33
8	A'	1521	1474	4.86
9	A'	1509	1463	0.43
10	A'	1498	1452	0.54
11	A'	1490	1444	0.35
12	A'	1418	1375	1.53
13	A'	1401	1358	11.33
14	A'	1374	1332	3.92
15	A'	1282	1243	8.68
16	A'	1132	1097	6.99
17	A'	1067	1035	8.87
18	A'	1043	1011	8.19
19	A'	1002	972	41.63
20	A'	903	875	75.20
21	A'	873	846	111.15
22	A'	417	404	5.35
23	A'	381	369	0.28
24	A'	176	171	2.66
25	A"	3526	3419	3.29
26	A"	3074	2980	114.40
27	A"	3053	2960	71.84
28	A"	3029	2936	8.97
29	A"	3004	2912	4.66
30	A"	1509	1463	7.03
31	A"	1392	1349	1.40
32	A"	1328	1288	0.41
33	A"	1304	1264	0.03
34	A"	1221	1184	0.01
35	A"	1043	1011	0.53
36	A"	913	886	0.06
37	A"	779	755	0.47
38	A"	727	704	2.60
39	A"	287	279	52.33
40	A"	240	233	0.19
41	A"	118	114	0.14
42	A"	107	104	3.26

Atom	x (Å)	y (Å)	z (Å)
N1	2.569	0.417	0.000
C2	1.351	-0.425	0.000
C3	0.000	0.331	0.000
C4	-1.228	-0.608	0.000
C5	-2.573	0.150	0.000
H6	2.554	1.033	0.815
H7	2.554	1.033	-0.815
H8	1.403	-1.084	0.879
H9	1.403	-1.084	-0.879
H10	-0.042	0.991	-0.882
H11	-0.042	0.991	0.882
H12	-1.180	-1.268	0.880
H13	-1.180	-1.268	-0.880
H14	-3.424	-0.544	0.000
H15	-2.667	0.793	0.886
H16	-2.667	0.793	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4802	2.5702	3.9322	5.1484	1.0217	1.0217	2.0945	2.0945	2.8146	2.8146	4.2036	4.2036	6.0691	5.3231	5.3231
C2	1.4802		1.5483	2.5854	3.9662	2.0580	2.0580	1.1001	1.1001	2.1735	2.1735	2.8099	2.8099	4.7767	4.2912	4.2912
C3	2.5702	1.5483		1.5451	2.5791	2.7713	2.7713	2.1777	2.1777	1.1028	1.1028	2.1732	2.1732	3.5337	2.8479	2.8479
C4	3.9322	2.5854	1.5451		1.5442	4.2018	4.2018	2.8139	2.8139	2.1774	2.1774	1.1011	1.1011	2.1972	2.1953	2.1953
C5	5.1484	3.9662	2.5791	1.5442		5.2655	5.2655	4.2547	4.2547	2.8091	2.8091	2.1737	2.1737	1.0982	1.0989	1.0989
H6	1.0217	2.0580	2.7713	4.2018	5.2655		1.6307	2.4105	2.9458	3.1017	2.5968	4.3865	4.7023	6.2356	5.2265	5.4961
H7	1.0217	2.0580	2.7713	4.2018	5.2655	1.6307		2.9458	2.4105	2.5968	3.1017	4.7023	4.3865	6.2356	5.4961	5.2265
H8	2.0945	1.1001	2.1777	2.8139	4.2547	2.4105	2.9458		1.7584	3.0815	2.5285	2.5897	3.1307	4.9357	4.4815	4.8168
H9	2.0945	1.1001	2.1777	2.8139	4.2547	2.9458	2.4105	1.7584		2.5285	3.0815	3.1307	2.5897	4.9357	4.8168	4.4815
H10	2.8146	2.1735	1.1028	2.1774	2.8091	3.1017	2.5968	3.0815	2.5285		1.7643	3.0830	2.5298	3.8174	3.1713	2.6323
H11	2.8146	2.1735	1.1028	2.1774	2.8091	2.5968	3.1017	2.5285	3.0815	1.7643		2.5298	3.0830	3.8174	2.6323	3.1713
H12	4.2036	2.8099	2.1732	1.1011	2.1737	4.3865	4.7023	2.5897	3.1307	3.0830	2.5298		1.7600	2.5163	2.5410	3.0947
H13	4.2036	2.8099	2.1732	1.1011	2.1737	4.7023	4.3865	3.1307	2.5897	2.5298	3.0830	1.7600		2.5163	3.0947	2.5410
H14	6.0691	4.7767	3.5337	2.1972	1.0982	6.2356	6.2356	4.9357	4.9357	3.8174	3.8174	2.5163	2.5163		1.7738	1.7738
H15	5.3231	4.2912	2.8479	2.1953	1.0989	5.2265	5.4961	4.4815	4.8168	3.1713	2.6323	2.5410	3.0947	1.7738		1.7729
H16	5.3231	4.2912	2.8479	2.1953	1.0989	5.4961	5.2265	4.8168	4.4815	2.6323	3.1713	3.0947	2.5410	1.7738	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.116	N1	C2	H8	107.614
N1	C2	H9	107.614	C2	N1	H6	109.315
C2	N1	H7	109.315	C2	C3	C4	113.397
C2	C3	H10	108.983	C2	C3	H11	108.983
C3	C2	H8	109.458	C3	C2	H9	109.458
C3	C4	C5	113.195	C3	C4	H12	109.274
C3	C4	H13	109.274	C4	C3	H10	109.492
C4	C3	H11	109.492	C4	C5	H14	111.389
C4	C5	H15	111.194	C4	C5	H16	111.194
C5	C4	H12	109.370	C5	C4	H13	109.370
H6	N1	H7	105.895	H8	C2	H9	106.106
H10	C3	H11	106.243	H12	C4	H13	106.112
H14	C5	H15	107.666	H14	C5	H16	107.666
H15	C5	H16	107.543

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	-0.602
2	C	-0.265
3	C	-0.283
4	C	-0.237
5	C	-0.520
6	H	0.291
7	H	0.291
8	H	0.153
9	H	0.153
10	H	0.127
11	H	0.127
12	H	0.144
13	H	0.144
14	H	0.168
15	H	0.155
16	H	0.155

	x	y	z	Total
	-1.183	0.850	0.000	1.457
CHELPG
AIM
ESP

	x	y	z
x	9.800	0.298	0.000
y	0.298	8.125	0.000
z	0.000	0.000	7.819

<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)