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	hartrees
Energy at 0K	-213.865360
Energy at 298.15K	-213.877997
Nuclear repulsion energy	184.942396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3477	3362	1.66
2	A'	3085	2982	47.00
3	A'	3020	2919	48.47
4	A'	3016	2916	75.28
5	A'	3006	2906	9.03
6	A'	2990	2890	15.49
7	A'	1667	1611	23.50
8	A'	1514	1463	5.79
9	A'	1503	1453	0.54
10	A'	1492	1443	0.61
11	A'	1485	1436	0.20
12	A'	1415	1368	2.02
13	A'	1399	1352	8.33
14	A'	1380	1334	3.14
15	A'	1293	1250	3.85
16	A'	1140	1102	5.75
17	A'	1082	1046	7.21
18	A'	1056	1021	5.54
19	A'	1007	974	30.42
20	A'	910	879	29.66
21	A'	857	829	166.10
22	A'	426	412	5.15
23	A'	389	376	0.29
24	A'	179	173	2.19
25	A"	3552	3434	0.27
26	A"	3081	2979	76.31
27	A"	3055	2953	70.14
28	A"	3034	2933	4.26
29	A"	3011	2911	2.20
30	A"	1501	1451	7.57
31	A"	1392	1346	1.05
32	A"	1333	1289	0.41
33	A"	1310	1267	0.00
34	A"	1229	1188	0.01
35	A"	1051	1016	0.41
36	A"	923	892	0.00
37	A"	790	764	0.39
38	A"	739	714	3.12
39	A"	297	287	45.27
40	A"	245	237	0.10
41	A"	121	117	0.28
42	A"	110	106	2.57

Atom	x (Å)	y (Å)	z (Å)
N1	2.548	0.414	0.000
C2	1.343	-0.420	0.000
C3	0.000	0.327	0.000
C4	-1.220	-0.601	0.000
C5	-2.555	0.148	0.000
H6	2.548	1.024	0.813
H7	2.548	1.024	-0.813
H8	1.392	-1.078	0.875
H9	1.392	-1.078	-0.875
H10	-0.041	0.986	-0.878
H11	-0.041	0.986	0.878
H12	-1.172	-1.260	0.876
H13	-1.172	-1.260	-0.876
H14	-3.402	-0.543	0.000
H15	-2.649	0.788	0.883
H16	-2.649	0.788	-0.883

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4659	2.5498	3.9025	5.1104	1.0161	1.0161	2.0805	2.0805	2.7929	2.7929	4.1721	4.1721	6.0270	5.2851	5.2851
C2	1.4659		1.5366	2.5690	3.9392	2.0491	2.0491	1.0960	1.0960	2.1589	2.1589	2.7918	2.7918	4.7465	4.2632	4.2632
C3	2.5498	1.5366		1.5330	2.5615	2.7639	2.7639	2.1630	2.1630	1.0984	1.0984	2.1582	2.1582	3.5118	2.8302	2.8302
C4	3.9025	2.5690	1.5330		1.5315	4.1833	4.1833	2.7957	2.7957	2.1634	2.1634	1.0968	1.0968	2.1831	2.1803	2.1803
C5	5.1104	3.9392	2.5615	1.5315		5.2414	5.2414	4.2252	4.2252	2.7920	2.7920	2.1597	2.1597	1.0935	1.0945	1.0945
H6	1.0161	2.0491	2.7639	4.1833	5.2414		1.6253	2.3997	2.9332	3.0923	2.5899	4.3653	4.6801	6.2068	5.2031	5.4719
H7	1.0161	2.0491	2.7639	4.1833	5.2414	1.6253		2.9332	2.3997	2.5899	3.0923	4.6801	4.3653	6.2068	5.4719	5.2031
H8	2.0805	1.0960	2.1630	2.7957	4.2252	2.3997	2.9332		1.7503	3.0636	2.5123	2.5703	3.1102	4.9029	4.4515	4.7861
H9	2.0805	1.0960	2.1630	2.7957	4.2252	2.9332	2.3997	1.7503		2.5123	3.0636	3.1102	2.5703	4.9029	4.7861	4.4515
H10	2.7929	2.1589	1.0984	2.1634	2.7920	3.0923	2.5899	3.0636	2.5123		1.7565	3.0655	2.5140	3.7959	3.1535	2.6160
H11	2.7929	2.1589	1.0984	2.1634	2.7920	2.5899	3.0923	2.5123	3.0636	1.7565		2.5140	3.0655	3.7959	2.6160	3.1535
H12	4.1721	2.7918	2.1582	1.0968	2.1597	4.3653	4.6801	2.5703	3.1102	3.0655	2.5140		1.7521	2.5012	2.5253	3.0775
H13	4.1721	2.7918	2.1582	1.0968	2.1597	4.6801	4.3653	3.1102	2.5703	2.5140	3.0655	1.7521		2.5012	3.0775	2.5253
H14	6.0270	4.7465	3.5118	2.1831	1.0935	6.2068	6.2068	4.9029	4.9029	3.7959	3.7959	2.5012	2.5012		1.7663	1.7663
H15	5.2851	4.2632	2.8302	2.1803	1.0945	5.2031	5.4719	4.4515	4.7861	3.1535	2.6160	2.5253	3.0775	1.7663		1.7657
H16	5.2851	4.2632	2.8302	2.1803	1.0945	5.4719	5.2031	4.7861	4.4515	2.6160	3.1535	3.0775	2.5253	1.7663	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.230	N1	C2	H8	107.722
N1	C2	H9	107.722	C2	N1	H6	109.967
C2	N1	H7	109.967	C2	C3	C4	113.630
C2	C3	H10	108.892	C2	C3	H11	108.892
C3	C2	H8	109.352	C3	C2	H9	109.352
C3	C4	C5	113.412	C3	C4	H12	109.179
C3	C4	H13	109.179	C4	C3	H10	109.491
C4	C3	H11	109.491	C4	C5	H14	111.452
C4	C5	H15	111.167	C4	C5	H16	111.167
C5	C4	H12	109.397	C5	C4	H13	109.397
H6	N1	H7	106.209	H8	C2	H9	105.971
H10	C3	H11	106.174	H12	C4	H13	106.012
H14	C5	H15	107.663	H14	C5	H16	107.663
H15	C5	H16	107.541

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

using model chemistry: B3LYP/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	-0.445
2	C	-0.098
3	C	-0.219
4	C	-0.229
5	C	-0.289
6	H	0.181
7	H	0.181
8	H	0.109
9	H	0.109
10	H	0.091
11	H	0.091
12	H	0.105
13	H	0.105
14	H	0.106
15	H	0.102
16	H	0.102

	x	y	z	Total
	-1.037	0.785	0.000	1.301
CHELPG
AIM
ESP

	x	y	z
x	9.568	0.307	0.000
y	0.307	7.878	0.000
z	0.000	0.000	7.529

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-311G**

States and conformations

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