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	hartrees
Energy at 0K	-212.678291
Energy at 298.15K	-212.690831
Nuclear repulsion energy	186.579360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3404	3371	1.96
2	A'	3045	3015	29.52
3	A'	2961	2933	36.30
4	A'	2948	2920	80.51
5	A'	2942	2914	5.35
6	A'	2922	2894	10.95
7	A'	1648	1632	35.46
8	A'	1454	1441	13.82
9	A'	1441	1427	2.55
10	A'	1428	1414	0.54
11	A'	1417	1403	0.60
12	A'	1359	1346	9.67
13	A'	1354	1341	5.94
14	A'	1325	1312	8.10
15	A'	1234	1222	0.09
16	A'	1140	1129	5.82
17	A'	1110	1100	10.48
18	A'	1080	1070	3.20
19	A'	1028	1018	16.10
20	A'	902	893	31.68
21	A'	823	815	228.48
22	A'	420	416	8.49
23	A'	388	384	1.43
24	A'	169	168	3.10
25	A"	3486	3453	0.01
26	A"	3033	3004	41.13
27	A"	2992	2963	67.34
28	A"	2978	2950	0.00
29	A"	2952	2923	1.87
30	A"	1444	1430	14.14
31	A"	1353	1340	2.18
32	A"	1287	1275	0.52
33	A"	1269	1257	0.00
34	A"	1186	1174	0.12
35	A"	1019	1009	0.29
36	A"	893	885	0.15
37	A"	761	754	0.51
38	A"	718	711	6.08
39	A"	299	297	53.68
40	A"	248	245	0.16
41	A"	126	124	0.38
42	A"	111	110	3.40

Atom	x (Å)	y (Å)	z (Å)
N1	2.513	0.384	0.000
C2	1.317	-0.424	0.000
C3	0.000	0.322	0.000
C4	-1.206	-0.585	0.000
C5	-2.511	0.170	0.000
H6	2.527	0.996	0.821
H7	2.527	0.996	-0.821
H8	1.356	-1.096	0.878
H9	1.356	-1.096	-0.878
H10	-0.037	0.992	-0.883
H11	-0.037	0.992	0.883
H12	-1.157	-1.254	0.881
H13	-1.157	-1.254	-0.881
H14	-3.383	-0.503	0.000
H15	-2.595	0.820	0.887
H16	-2.595	0.820	-0.887

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4430	2.5141	3.8433	5.0290	1.0242	1.0242	2.0738	2.0738	2.7661	2.7661	4.1139	4.1139	5.9626	5.2035	5.2035
C2	1.4430		1.5137	2.5283	3.8742	2.0375	2.0375	1.1068	1.1068	2.1485	2.1485	2.7539	2.7539	4.7009	4.2004	4.2004
C3	2.5141	1.5137		1.5090	2.5158	2.7409	2.7409	2.1497	2.1497	1.1090	1.1090	2.1438	2.1438	3.4822	2.7877	2.7877
C4	3.8433	2.5283	1.5090		1.5080	4.1358	4.1358	2.7560	2.7560	2.1526	2.1526	1.1068	1.1068	2.1787	2.1663	2.1663
C5	5.0290	3.8742	2.5158	1.5080		5.1708	5.1708	4.1628	4.1628	2.7530	2.7530	2.1535	2.1535	1.1014	1.1032	1.1032
H6	1.0242	2.0375	2.7409	4.1358	5.1708		1.6426	2.3977	2.9384	3.0783	2.5641	4.3161	4.6392	6.1519	5.1256	5.4024
H7	1.0242	2.0375	2.7409	4.1358	5.1708	1.6426		2.9384	2.3977	2.5641	3.0783	4.6392	4.3161	6.1519	5.4024	5.1256
H8	2.0738	1.1068	2.1497	2.7560	4.1628	2.3977	2.9384		1.7565	3.0661	2.5097	2.5174	3.0709	4.8560	4.3916	4.7331
H9	2.0738	1.1068	2.1497	2.7560	4.1628	2.9384	2.3977	1.7565		2.5097	3.0661	3.0709	2.5174	4.8560	4.7331	4.3916
H10	2.7661	2.1485	1.1090	2.1526	2.7530	3.0783	2.5641	3.0661	2.5097		1.7663	3.0671	2.5093	3.7700	3.1163	2.5646
H11	2.7661	2.1485	1.1090	2.1526	2.7530	2.5641	3.0783	2.5097	3.0661	1.7663		2.5093	3.0671	3.7700	2.5646	3.1163
H12	4.1139	2.7539	2.1438	1.1068	2.1535	4.3161	4.6392	2.5174	3.0709	3.0671	2.5093		1.7611	2.5092	2.5243	3.0817
H13	4.1139	2.7539	2.1438	1.1068	2.1535	4.6392	4.3161	3.0709	2.5174	2.5093	3.0671	1.7611		2.5092	3.0817	2.5243
H14	5.9626	4.7009	3.4822	2.1787	1.1014	6.1519	6.1519	4.8560	4.8560	3.7700	3.7700	2.5092	2.5092		1.7772	1.7772
H15	5.2035	4.2004	2.7877	2.1663	1.1032	5.1256	5.4024	4.3916	4.7331	3.1163	2.5646	2.5243	3.0817	1.7772		1.7743
H16	5.2035	4.2004	2.7877	2.1663	1.1032	5.4024	5.1256	4.7331	4.3916	2.5646	3.1163	3.0817	2.5243	1.7772	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.466	N1	C2	H8	108.116
N1	C2	H9	108.116	C2	N1	H6	110.187
C2	N1	H7	110.187	C2	C3	C4	113.533
C2	C3	H10	109.038	C2	C3	H11	109.038
C3	C2	H8	109.254	C3	C2	H9	109.254
C3	C4	C5	112.999	C3	C4	H12	109.122
C3	C4	H13	109.122	C4	C3	H10	109.675
C4	C3	H11	109.675	C4	C5	H14	112.282
C4	C5	H15	111.176	C4	C5	H16	111.176
C5	C4	H12	109.946	C5	C4	H13	109.946
H6	N1	H7	106.621	H8	C2	H9	105.024
H10	C3	H11	105.574	H12	C4	H13	105.423
H14	C5	H15	107.445	H14	C5	H16	107.445
H15	C5	H16	107.064

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

using model chemistry: SVWN/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	-0.723
2	C	-0.365
3	C	-0.475
4	C	-0.481
5	C	-0.710
6	H	0.323
7	H	0.323
8	H	0.240
9	H	0.240
10	H	0.218
11	H	0.218
12	H	0.236
13	H	0.236
14	H	0.244
15	H	0.238
16	H	0.238

	x	y	z	Total
	-1.029	0.903	0.000	1.369
CHELPG
AIM
ESP

	x	y	z
x	9.672	0.289	0.000
y	0.289	8.105	0.000
z	0.000	0.000	7.696

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/6-311G*

States and conformations

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