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	hartrees
Energy at 0K	-212.358866
Energy at 298.15K	-212.371826
Nuclear repulsion energy	186.109522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3378	1.26
2	A'	3232	2923	78.65
3	A'	3188	2883	80.55
4	A'	3173	2870	37.10
5	A'	3164	2861	45.93
6	A'	3148	2847	32.16
7	A'	1856	1679	34.41
8	A'	1644	1486	4.65
9	A'	1634	1477	0.42
10	A'	1622	1467	0.74
11	A'	1618	1463	0.34
12	A'	1554	1406	8.09
13	A'	1549	1401	4.52
14	A'	1508	1364	5.12
15	A'	1406	1272	8.31
16	A'	1234	1116	8.64
17	A'	1169	1057	23.01
18	A'	1129	1021	9.42
19	A'	1088	984	38.63
20	A'	982	888	87.65
21	A'	948	857	109.62
22	A'	460	416	5.17
23	A'	417	378	0.30
24	A'	196	177	2.55
25	A"	3807	3443	0.28
26	A"	3232	2923	190.91
27	A"	3221	2913	25.13
28	A"	3190	2885	12.37
29	A"	3165	2862	5.72
30	A"	1633	1477	6.82
31	A"	1521	1375	0.62
32	A"	1450	1311	0.34
33	A"	1424	1288	0.09
34	A"	1338	1210	0.00
35	A"	1132	1023	0.44
36	A"	994	899	0.10
37	A"	844	763	0.50
38	A"	783	708	1.77
39	A"	300	272	54.33
40	A"	266	241	0.55
41	A"	129	117	0.04
42	A"	116	105	3.39

Atom	x (Å)	y (Å)	z (Å)
N1	2.525	0.431	0.000
C2	1.339	-0.412	0.000
C3	0.000	0.328	0.000
C4	-1.208	-0.609	0.000
C5	-2.543	0.133	0.000
H6	2.536	1.025	0.803
H7	2.536	1.025	-0.803
H8	1.396	-1.062	0.868
H9	1.396	-1.062	-0.868
H10	-0.046	0.981	-0.871
H11	-0.046	0.981	0.871
H12	-1.159	-1.261	0.869
H13	-1.159	-1.261	-0.869
H14	-3.379	-0.558	0.000
H15	-2.641	0.767	0.876
H16	-2.641	0.767	-0.876

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4549	2.5272	3.8750	5.0764	0.9993	0.9993	2.0631	2.0631	2.7697	2.7697	4.1458	4.1458	5.9865	5.2508	5.2508
C2	1.4549		1.5296	2.5544	3.9196	2.0355	2.0355	1.0861	1.0861	2.1485	2.1485	2.7776	2.7776	4.7204	4.2425	4.2425
C3	2.5272	1.5296		1.5283	2.5500	2.7501	2.7501	2.1530	2.1530	1.0896	1.0896	2.1499	2.1499	3.4934	2.8172	2.8172
C4	3.8750	2.5544	1.5283		1.5270	4.1631	4.1631	2.7824	2.7824	2.1529	2.1529	1.0880	1.0880	2.1719	2.1715	2.1715
C5	5.0764	3.9196	2.5500	1.5270		5.2185	5.2185	4.2070	4.2070	2.7768	2.7768	2.1481	2.1481	1.0852	1.0861	1.0861
H6	0.9993	2.0355	2.7501	4.1631	5.2185		1.6063	2.3794	2.9068	3.0775	2.5832	4.3454	4.6557	6.1759	5.1840	5.4487
H7	0.9993	2.0355	2.7501	4.1631	5.2185	1.6063		2.9068	2.3794	2.5832	3.0775	4.6557	4.3454	6.1759	5.4487	5.1840
H8	2.0631	1.0861	2.1530	2.7824	4.2070	2.3794	2.9068		1.7356	3.0461	2.5011	2.5629	3.0961	4.8800	4.4329	4.7636
H9	2.0631	1.0861	2.1530	2.7824	4.2070	2.9068	2.3794	1.7356		2.5011	3.0461	3.0961	2.5629	4.8800	4.7636	4.4329
H10	2.7697	2.1485	1.0896	2.1529	2.7768	3.0775	2.5832	3.0461	2.5011		1.7419	3.0484	2.5029	3.7733	3.1357	2.6039
H11	2.7697	2.1485	1.0896	2.1529	2.7768	2.5832	3.0775	2.5011	3.0461	1.7419		2.5029	3.0484	3.7733	2.6039	3.1357
H12	4.1458	2.7776	2.1499	1.0880	2.1481	4.3454	4.6557	2.5629	3.0961	3.0484	2.5029		1.7386	2.4860	2.5124	3.0592
H13	4.1458	2.7776	2.1499	1.0880	2.1481	4.6557	4.3454	3.0961	2.5629	2.5029	3.0484	1.7386		2.4860	3.0592	2.5124
H14	5.9865	4.7204	3.4934	2.1719	1.0852	6.1759	6.1759	4.8800	4.8800	3.7733	3.7733	2.4860	2.4860		1.7519	1.7519
H15	5.2508	4.2425	2.8172	2.1715	1.0861	5.1840	5.4487	4.4329	4.7636	3.1357	2.6039	2.5124	3.0592	1.7519		1.7522
H16	5.2508	4.2425	2.8172	2.1715	1.0861	5.4487	5.1840	4.7636	4.4329	2.6039	3.1357	3.0592	2.5124	1.7519	1.7522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.702	N1	C2	H8	107.682
N1	C2	H9	107.682	C2	N1	H6	110.698
C2	N1	H7	110.698	C2	C3	C4	113.308
C2	C3	H10	109.070	C2	C3	H11	109.070
C3	C2	H8	109.631	C3	C2	H9	109.631
C3	C4	C5	113.157	C3	C4	H12	109.369
C3	C4	H13	109.369	C4	C3	H10	109.506
C4	C3	H11	109.506	C4	C5	H14	111.375
C4	C5	H15	111.285	C4	C5	H16	111.285
C5	C4	H12	109.318	C5	C4	H13	109.318
H6	N1	H7	106.963	H8	C2	H9	106.064
H10	C3	H11	106.126	H12	C4	H13	106.065
H14	C5	H15	107.580	H14	C5	H16	107.580
H15	C5	H16	107.539

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

using model chemistry: HF/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	-0.818
2	C	-0.203
3	C	-0.409
4	C	-0.406
5	C	-0.610
6	H	0.323
7	H	0.323
8	H	0.205
9	H	0.205
10	H	0.187
11	H	0.187
12	H	0.200
13	H	0.200
14	H	0.210
15	H	0.204
16	H	0.204

	x	y	z	Total
	-1.171	0.848	0.000	1.446
CHELPG
AIM
ESP

	x	y	z
x	8.395	0.287	0.000
y	0.287	7.233	0.000
z	0.000	0.000	7.017

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311G*

States and conformations

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