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	hartrees
Energy at 0K	-213.722375
Energy at 298.15K	-213.735027
Nuclear repulsion energy	185.233854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3480	3330	1.70
2	A'	3129	2993	39.78
3	A'	3051	2918	39.72
4	A'	3047	2915	75.67
5	A'	3037	2906	9.96
6	A'	3019	2888	16.94
7	A'	1704	1630	23.22
8	A'	1535	1469	4.54
9	A'	1524	1458	0.43
10	A'	1513	1448	0.43
11	A'	1507	1442	0.56
12	A'	1435	1373	1.99
13	A'	1421	1359	8.28
14	A'	1393	1332	3.75
15	A'	1298	1242	6.72
16	A'	1159	1108	6.34
17	A'	1110	1062	7.57
18	A'	1079	1033	6.05
19	A'	1031	986	35.08
20	A'	925	885	55.51
21	A'	884	846	146.06
22	A'	427	409	5.71
23	A'	390	373	0.50
24	A'	179	171	2.39
25	A"	3569	3415	0.39
26	A"	3124	2989	59.74
27	A"	3094	2960	69.40
28	A"	3075	2942	5.99
29	A"	3050	2918	3.23
30	A"	1525	1459	7.33
31	A"	1408	1347	1.05
32	A"	1344	1286	0.33
33	A"	1322	1265	0.01
34	A"	1240	1186	0.03
35	A"	1058	1013	0.62
36	A"	928	888	0.01
37	A"	791	756	0.51
38	A"	740	708	4.38
39	A"	310	296	55.67
40	A"	250	239	0.10
41	A"	125	119	0.29
42	A"	112	108	3.11

Atom	x (Å)	y (Å)	z (Å)
N1	2.542	0.409	0.000
C2	1.339	-0.418	0.000
C3	0.000	0.328	0.000
C4	-1.216	-0.600	0.000
C5	-2.547	0.148	0.000
H6	2.533	1.024	0.812
H7	2.533	1.024	-0.812
H8	1.388	-1.078	0.877
H9	1.388	-1.078	-0.877
H10	-0.043	0.989	-0.880
H11	-0.043	0.989	0.880
H12	-1.166	-1.260	0.878
H13	-1.166	-1.260	-0.878
H14	-3.396	-0.545	0.000
H15	-2.641	0.790	0.885
H16	-2.641	0.790	-0.885

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4603	2.5438	3.8910	5.0962	1.0184	1.0184	2.0768	2.0768	2.7921	2.7921	4.1608	4.1608	6.0149	5.2727	5.2727
C2	1.4603		1.5331	2.5610	3.9272	2.0404	2.0404	1.0986	1.0986	2.1598	2.1598	2.7850	2.7850	4.7370	4.2528	4.2528
C3	2.5438	1.5331		1.5293	2.5534	2.7492	2.7492	2.1622	2.1622	1.1011	1.1011	2.1572	2.1572	3.5067	2.8236	2.8236
C4	3.8910	2.5610	1.5293		1.5272	4.1647	4.1647	2.7889	2.7889	2.1616	2.1616	1.0994	1.0994	2.1815	2.1787	2.1787
C5	5.0962	3.9272	2.5534	1.5272		5.2183	5.2183	4.2144	4.2144	2.7841	2.7841	2.1586	2.1586	1.0960	1.0969	1.0969
H6	1.0184	2.0404	2.7492	4.1647	5.2183		1.6240	2.3943	2.9292	3.0820	2.5770	4.3478	4.6641	6.1865	5.1801	5.4503
H7	1.0184	2.0404	2.7492	4.1647	5.2183	1.6240		2.9292	2.3943	2.5770	3.0820	4.6641	4.3478	6.1865	5.4503	5.1801
H8	2.0768	1.0986	2.1622	2.7889	4.2144	2.3943	2.9292		1.7533	3.0674	2.5147	2.5612	3.1044	4.8935	4.4420	4.7783
H9	2.0768	1.0986	2.1622	2.7889	4.2144	2.9292	2.3943	1.7533		2.5147	3.0674	3.1044	2.5612	4.8935	4.7783	4.4420
H10	2.7921	2.1598	1.1011	2.1616	2.7841	3.0820	2.5770	3.0674	2.5147		1.7596	3.0674	2.5140	3.7908	3.1471	2.6060
H11	2.7921	2.1598	1.1011	2.1616	2.7841	2.5770	3.0820	2.5147	3.0674	1.7596		2.5140	3.0674	3.7908	2.6060	3.1471
H12	4.1608	2.7850	2.1572	1.0994	2.1586	4.3478	4.6641	2.5612	3.1044	3.0674	2.5140		1.7552	2.5009	2.5255	3.0795
H13	4.1608	2.7850	2.1572	1.0994	2.1586	4.6641	4.3478	3.1044	2.5612	2.5140	3.0674	1.7552		2.5009	3.0795	2.5255
H14	6.0149	4.7370	3.5067	2.1815	1.0960	6.1865	6.1865	4.8935	4.8935	3.7908	3.7908	2.5009	2.5009		1.7701	1.7701
H15	5.2727	4.2528	2.8236	2.1787	1.0969	5.1801	5.4503	4.4420	4.7783	3.1471	2.6060	2.5255	3.0795	1.7701		1.7691
H16	5.2727	4.2528	2.8236	2.1787	1.0969	5.4503	5.1801	4.7783	4.4420	2.6060	3.1471	3.0795	2.5255	1.7701	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.357	N1	C2	H8	107.666
N1	C2	H9	107.666	C2	N1	H6	109.513
C2	N1	H7	109.513	C2	C3	C4	113.501
C2	C3	H10	109.048	C2	C3	H11	109.048
C3	C2	H8	109.383	C3	C2	H9	109.383
C3	C4	C5	113.319	C3	C4	H12	109.207
C3	C4	H13	109.207	C4	C3	H10	109.453
C4	C3	H11	109.453	C4	C5	H14	111.471
C4	C5	H15	111.196	C4	C5	H16	111.196
C5	C4	H12	109.455	C5	C4	H13	109.455
H6	N1	H7	105.754	H8	C2	H9	105.870
H10	C3	H11	106.070	H12	C4	H13	105.931
H14	C5	H15	107.646	H14	C5	H16	107.646
H15	C5	H16	107.492

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

using model chemistry: B3PW91/6-31G*

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	-0.736
2	C	-0.193
3	C	-0.311
4	C	-0.307
5	C	-0.507
6	H	0.308
7	H	0.308
8	H	0.164
9	H	0.164
10	H	0.147
11	H	0.147
12	H	0.159
13	H	0.159
14	H	0.167
15	H	0.165
16	H	0.165

	x	y	z	Total
	-1.172	0.909	0.000	1.483
CHELPG
AIM
ESP

	x	y	z
x	8.564	0.394	0.000
y	0.394	7.112	0.000
z	0.000	0.000	6.994

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31G*

States and conformations

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