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	hartrees
Energy at 0K	-211.186497
Energy at 298.15K	-211.198853
Nuclear repulsion energy	182.024436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3104	2.46
2	A'	3462	3090	17.59
3	A'	3340	2980	9.16
4	A'	3330	2972	5.50
5	A'	3321	2964	0.13
6	A'	3310	2954	3.09
7	A'	1865	1664	4.84
8	A'	1700	1517	2.23
9	A'	1687	1505	0.09
10	A'	1670	1490	0.38
11	A'	1652	1475	0.62
12	A'	1579	1409	0.38
13	A'	1539	1374	2.97
14	A'	1490	1330	1.17
15	A'	1396	1246	17.32
16	A'	1246	1112	9.25
17	A'	1181	1054	12.10
18	A'	1136	1014	0.20
19	A'	1094	976	17.85
20	A'	987	880	21.22
21	A'	962	859	41.07
22	A'	428	382	5.47
23	A'	400	357	0.04
24	A'	186	166	2.03
25	A"	3647	3255	18.46
26	A"	3480	3106	4.47
27	A"	3449	3078	7.88
28	A"	3439	3069	0.25
29	A"	3425	3057	0.19
30	A"	1689	1508	3.65
31	A"	1511	1348	1.41
32	A"	1436	1281	0.13
33	A"	1416	1264	0.11
34	A"	1341	1197	0.04
35	A"	1140	1017	1.79
36	A"	993	886	0.00
37	A"	847	756	0.78
38	A"	784	700	7.55
39	A"	318	284	51.29
40	A"	233	208	0.00
41	A"	113	101	2.32
42	A"	105	93	0.41

Atom	x (Å)	y (Å)	z (Å)
N1	2.610	0.404	0.000
C2	1.355	-0.452	0.000
C3	0.000	0.340	0.000
C4	-1.238	-0.609	0.000
C5	-2.584	0.171	0.000
H6	2.484	1.063	0.824
H7	2.484	1.063	-0.824
H8	1.396	-1.103	0.893
H9	1.396	-1.103	-0.893
H10	-0.039	0.993	-0.890
H11	-0.039	0.993	0.890
H12	-1.194	-1.263	0.889
H13	-1.194	-1.263	-0.889
H14	-3.435	-0.527	0.000
H15	-2.663	0.811	0.892
H16	-2.663	0.811	-0.892

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.5195	2.6110	3.9793	5.1995	1.0632	1.0632	2.1312	2.1312	2.8566	2.8566	4.2469	4.2469	6.1166	5.3633	5.3633
C2	1.5195		1.5692	2.5973	3.9876	2.0616	2.0616	1.1063	1.1063	2.1964	2.1964	2.8179	2.8179	4.7902	4.3045	4.3045
C3	2.6110	1.5692		1.5604	2.5896	2.7149	2.7149	2.1982	2.1982	1.1048	1.1048	2.1875	2.1875	3.5430	2.8473	2.8473
C4	3.9793	2.5973	1.5604		1.5560	4.1628	4.1628	2.8253	2.8253	2.1906	2.1906	1.1041	1.1041	2.1986	2.2009	2.2009
C5	5.1995	3.9876	2.5896	1.5560		5.2113	5.2113	4.2739	4.2739	2.8187	2.8187	2.1863	2.1863	1.1009	1.1008	1.1008
H6	1.0632	2.0616	2.7149	4.1628	5.2113		1.6482	2.4251	2.9708	3.0511	2.5248	4.3518	4.6763	6.1840	5.1529	5.4307
H7	1.0632	2.0616	2.7149	4.1628	5.2113	1.6482		2.9708	2.4251	2.5248	3.0511	4.6763	4.3518	6.1840	5.4307	5.1529
H8	2.1312	1.1063	2.1982	2.8253	4.2739	2.4251	2.9708		1.7864	3.1046	2.5413	2.5949	3.1479	4.9471	4.4880	4.8300
H9	2.1312	1.1063	2.1982	2.8253	4.2739	2.9708	2.4251	1.7864		2.5413	3.1046	3.1479	2.5949	4.9471	4.8300	4.4880
H10	2.8566	2.1964	1.1048	2.1906	2.8187	3.0511	2.5248	3.1046	2.5413		1.7803	3.0965	2.5345	3.8258	3.1766	2.6296
H11	2.8566	2.1964	1.1048	2.1906	2.8187	2.5248	3.0511	2.5413	3.1046	1.7803		2.5345	3.0965	3.8258	2.6296	3.1766
H12	4.2469	2.8179	2.1875	1.1041	2.1863	4.3518	4.6763	2.5949	3.1479	3.0965	2.5345		1.7776	2.5210	2.5418	3.1036
H13	4.2469	2.8179	2.1875	1.1041	2.1863	4.6763	4.3518	3.1479	2.5949	2.5345	3.0965	1.7776		2.5210	3.1036	2.5418
H14	6.1166	4.7902	3.5430	2.1986	1.1009	6.1840	6.1840	4.9471	4.9471	3.8258	3.8258	2.5210	2.5210		1.7845	1.7845
H15	5.3633	4.3045	2.8473	2.2009	1.1008	5.1529	5.4307	4.4880	4.8300	3.1766	2.6296	2.5418	3.1036	1.7845		1.7840
H16	5.3633	4.3045	2.8473	2.2009	1.1008	5.4307	5.1529	4.8300	4.4880	2.6296	3.1766	3.1036	2.5418	1.7845	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.406	N1	C2	H8	107.470
N1	C2	H9	107.470	C2	N1	H6	104.540
C2	N1	H7	104.540	C2	C3	C4	112.179
C2	C3	H10	109.219	C2	C3	H11	109.219
C3	C2	H8	109.269	C3	C2	H9	109.269
C3	C4	C5	112.398	C3	C4	H12	109.169
C3	C4	H13	109.169	C4	C3	H10	109.368
C4	C3	H11	109.368	C4	C5	H14	110.521
C4	C5	H15	110.700	C4	C5	H16	110.700
C5	C4	H12	109.373	C5	C4	H13	109.373
H6	N1	H7	101.633	H8	C2	H9	107.684
H10	C3	H11	107.367	H12	C4	H13	107.222
H14	C5	H15	108.293	H14	C5	H16	108.293
H15	C5	H16	108.245

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

using model chemistry: B3LYP/STO-3G

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	-0.362
2	C	-0.071
3	C	-0.139
4	C	-0.128
5	C	-0.218
6	H	0.145
7	H	0.145
8	H	0.074
9	H	0.074
10	H	0.063
11	H	0.063
12	H	0.069
13	H	0.069
14	H	0.073
15	H	0.071
16	H	0.071

	x	y	z	Total
	-1.473	0.885	0.000	1.718
CHELPG
AIM
ESP

	x	y	z
x	4.478	0.389	0.000
y	0.389	3.815	0.000
z	0.000	0.000	3.850

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/STO-3G

States and conformations

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