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	hartrees
Energy at 0K	-213.741905
Energy at 298.15K	-213.754448
Nuclear repulsion energy	184.228417

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3400	0.44
2	A'	3113	2994	49.07
3	A'	3036	2921	38.60
4	A'	3035	2919	82.19
5	A'	3019	2905	25.25
6	A'	3007	2893	12.88
7	A'	1711	1646	26.91
8	A'	1557	1498	5.18
9	A'	1545	1486	1.06
10	A'	1537	1478	0.44
11	A'	1528	1470	0.60
12	A'	1459	1404	2.64
13	A'	1416	1362	8.89
14	A'	1410	1356	0.30
15	A'	1330	1279	1.30
16	A'	1154	1110	9.51
17	A'	1105	1063	17.14
18	A'	1072	1032	3.62
19	A'	1005	967	12.78
20	A'	922	887	6.49
21	A'	615	591	340.42
22	A'	430	414	18.77
23	A'	395	380	0.64
24	A'	183	176	2.70
25	A"	3650	3512	0.04
26	A"	3109	2991	80.16
27	A"	3084	2966	69.28
28	A"	3056	2940	10.70
29	A"	3034	2919	0.84
30	A"	1544	1486	7.64
31	A"	1396	1343	0.21
32	A"	1352	1301	0.19
33	A"	1329	1279	0.09
34	A"	1259	1211	0.24
35	A"	1060	1020	0.02
36	A"	941	905	0.44
37	A"	808	778	0.38
38	A"	758	729	4.44
39	A"	275	265	54.18
40	A"	243	234	0.04
41	A"	123	118	0.60
42	A"	110	106	2.70

Atom	x (Å)	y (Å)	z (Å)
N1	2.550	0.372	0.000
C2	1.334	-0.443	0.000
C3	0.000	0.336	0.000
C4	-1.238	-0.579	0.000
C5	-2.565	0.196	0.000
H6	2.701	0.918	0.840
H7	2.701	0.918	-0.840
H8	1.368	-1.102	0.878
H9	1.368	-1.102	-0.878
H10	-0.029	0.995	-0.882
H11	-0.029	0.995	0.882
H12	-1.199	-1.239	0.879
H13	-1.199	-1.239	-0.879
H14	-3.426	-0.484	0.000
H15	-2.646	0.838	0.886
H16	-2.646	0.838	-0.886

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4641	2.5504	3.9055	5.1184	1.0133	1.0133	2.0838	2.0838	2.7965	2.7965	4.1744	4.1744	6.0367	5.2916	5.2916
C2	1.4641		1.5445	2.5751	3.9508	2.1039	2.1039	1.0984	1.0984	2.1689	2.1689	2.7968	2.7968	4.7595	4.2736	4.2736
C3	2.5504	1.5445		1.5394	2.5690	2.8876	2.8876	2.1700	2.1700	1.1013	1.1013	2.1663	2.1663	3.5223	2.8351	2.8351
C4	3.9055	2.5751	1.5394		1.5371	4.2964	4.2964	2.7984	2.7984	2.1719	2.1719	1.1003	1.1003	2.1899	2.1858	2.1858
C5	5.1184	3.9508	2.5690	1.5371		5.3811	5.3811	4.2332	4.2332	2.8012	2.8012	2.1678	2.1678	1.0963	1.0973	1.0973
H6	1.0133	2.1039	2.8876	4.2964	5.3811		1.6804	2.4206	2.9682	3.2286	2.7315	4.4567	4.7768	6.3405	5.3474	5.6188
H7	1.0133	2.1039	2.8876	4.2964	5.3811	1.6804		2.9682	2.4206	2.7315	3.2286	4.7768	4.4567	6.3405	5.6188	5.3474
H8	2.0838	1.0984	2.1700	2.7984	4.2332	2.4206	2.9682		1.7561	3.0736	2.5200	2.5700	3.1135	4.9119	4.4579	4.7941
H9	2.0838	1.0984	2.1700	2.7984	4.2332	2.9682	2.4206	1.7561		2.5200	3.0736	3.1135	2.5700	4.9119	4.7941	4.4579
H10	2.7965	2.1689	1.1013	2.1719	2.8012	3.2286	2.7315	3.0736	2.5200		1.7632	3.0763	2.5223	3.8077	3.1613	2.6212
H11	2.7965	2.1689	1.1013	2.1719	2.8012	2.7315	3.2286	2.5200	3.0736	1.7632		2.5223	3.0763	3.8077	2.6212	3.1613
H12	4.1744	2.7968	2.1663	1.1003	2.1678	4.4567	4.7768	2.5700	3.1135	3.0763	2.5223		1.7588	2.5105	2.5322	3.0866
H13	4.1744	2.7968	2.1663	1.1003	2.1678	4.7768	4.4567	3.1135	2.5700	2.5223	3.0763	1.7588		2.5105	3.0866	2.5322
H14	6.0367	4.7595	3.5223	2.1899	1.0963	6.3405	6.3405	4.9119	4.9119	3.8077	3.8077	2.5105	2.5105		1.7721	1.7721
H15	5.2916	4.2736	2.8351	2.1858	1.0973	5.3474	5.6188	4.4579	4.7941	3.1613	2.6212	2.5322	3.0866	1.7721		1.7711
H16	5.2916	4.2736	2.8351	2.1858	1.0973	5.6188	5.3474	4.7941	4.4579	2.6212	3.1613	3.0866	2.5322	1.7721	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.900	N1	C2	H8	107.962
N1	C2	H9	107.962	C2	N1	H6	115.043
C2	N1	H7	115.043	C2	C3	C4	113.230
C2	C3	H10	108.965	C2	C3	H11	108.965
C3	C2	H8	109.217	C3	C2	H9	109.217
C3	C4	C5	113.236	C3	C4	H12	109.168
C3	C4	H13	109.168	C4	C3	H10	109.545
C4	C3	H11	109.545	C4	C5	H14	111.431
C4	C5	H15	111.039	C4	C5	H16	111.039
C5	C4	H12	109.450	C5	C4	H13	109.450
H6	N1	H7	112.028	H8	C2	H9	106.142
H10	C3	H11	106.359	H12	C4	H13	106.120
H14	C5	H15	107.774	H14	C5	H16	107.774
H15	C5	H16	107.614

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	-0.693
2	C	-0.118
3	C	-0.230
4	C	-0.240
5	C	-0.404
6	H	0.275
7	H	0.275
8	H	0.135
9	H	0.135
10	H	0.113
11	H	0.113
12	H	0.124
13	H	0.124
14	H	0.130
15	H	0.131
16	H	0.131

	x	y	z	Total
	-0.847	0.941	0.000	1.266
CHELPG
AIM
ESP

	x	y	z
x	8.409	0.463	0.000
y	0.463	6.872	0.000
z	0.000	0.000	6.954

<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)