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	hartrees
Energy at 0K	-213.440232
Energy at 298.15K	-213.452682
Nuclear repulsion energy	183.615951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3393	1.39
2	A'	3060	3018	44.46
3	A'	2974	2933	39.11
4	A'	2968	2927	91.03
5	A'	2957	2916	16.09
6	A'	2942	2902	11.22
7	A'	1667	1644	24.68
8	A'	1510	1489	6.50
9	A'	1498	1478	1.13
10	A'	1489	1468	0.26
11	A'	1479	1458	0.87
12	A'	1410	1391	3.42
13	A'	1367	1348	8.41
14	A'	1362	1343	0.49
15	A'	1282	1265	0.49
16	A'	1127	1111	11.68
17	A'	1090	1075	9.65
18	A'	1060	1045	3.77
19	A'	990	976	13.49
20	A'	903	891	7.89
21	A'	615	607	326.70
22	A'	420	414	15.72
23	A'	386	380	0.92
24	A'	175	173	2.88
25	A"	3559	3510	0.06
26	A"	3056	3013	65.35
27	A"	3023	2981	73.66
28	A"	2999	2957	6.78
29	A"	2976	2935	0.68
30	A"	1499	1478	8.80
31	A"	1359	1341	0.44
32	A"	1312	1294	0.24
33	A"	1291	1273	0.02
34	A"	1220	1203	0.24
35	A"	1034	1020	0.09
36	A"	916	903	0.48
37	A"	785	775	0.48
38	A"	739	729	5.84
39	A"	285	281	57.27
40	A"	240	237	0.02
41	A"	122	121	0.88
42	A"	109	107	2.72

Atom	x (Å)	y (Å)	z (Å)
N1	2.561	0.362	0.000
C2	1.336	-0.446	0.000
C3	0.000	0.337	0.000
C4	-1.241	-0.576	0.000
C5	-2.568	0.202	0.000
H6	2.690	0.924	0.843
H7	2.690	0.924	-0.843
H8	1.366	-1.111	0.884
H9	1.366	-1.111	-0.884
H10	-0.029	1.002	-0.888
H11	-0.029	1.002	0.888
H12	-1.202	-1.242	0.886
H13	-1.202	-1.242	-0.886
H14	-3.438	-0.478	0.000
H15	-2.648	0.850	0.892
H16	-2.648	0.850	-0.892

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4674	2.5611	3.9164	5.1319	1.0221	1.0221	2.0927	2.0927	2.8118	2.8118	4.1849	4.1849	6.0578	5.3068	5.3068
C2	1.4674		1.5482	2.5804	3.9574	2.1032	2.1032	1.1072	1.1072	2.1789	2.1789	2.8029	2.8029	4.7741	4.2825	4.2825
C3	2.5611	1.5482		1.5415	2.5720	2.8798	2.8798	2.1786	2.1786	1.1100	1.1100	2.1734	2.1734	3.5337	2.8403	2.8403
C4	3.9164	2.5804	1.5415		1.5384	4.2921	4.2921	2.8048	2.8048	2.1800	2.1800	1.1088	1.1088	2.1991	2.1926	2.1926
C5	5.1319	3.9574	2.5720	1.5384		5.3747	5.3747	4.2410	4.2410	2.8072	2.8072	2.1768	2.1768	1.1041	1.1053	1.1053
H6	1.0221	2.1032	2.8798	4.2921	5.3747		1.6867	2.4289	2.9804	3.2244	2.7204	4.4546	4.7781	6.3433	5.3385	5.6131
H7	1.0221	2.1032	2.8798	4.2921	5.3747	1.6867		2.9804	2.4289	2.7204	3.2244	4.7781	4.4546	6.3433	5.6131	5.3385
H8	2.0927	1.1072	2.1786	2.8048	4.2410	2.4289	2.9804		1.7688	3.0911	2.5324	2.5708	3.1212	4.9259	4.4672	4.8073
H9	2.0927	1.1072	2.1786	2.8048	4.2410	2.9804	2.4289	1.7688		2.5324	3.0911	3.1212	2.5708	4.9259	4.8073	4.4672
H10	2.8118	2.1789	1.1100	2.1800	2.8072	3.2244	2.7204	3.0911	2.5324		1.7764	3.0922	2.5328	3.8219	3.1700	2.6233
H11	2.8118	2.1789	1.1100	2.1800	2.8072	2.7204	3.2244	2.5324	3.0911	1.7764		2.5328	3.0922	3.8219	2.6233	3.1700
H12	4.1849	2.8029	2.1734	1.1088	2.1768	4.4546	4.7781	2.5708	3.1212	3.0922	2.5328		1.7712	2.5242	2.5437	3.1030
H13	4.1849	2.8029	2.1734	1.1088	2.1768	4.7781	4.4546	3.1212	2.5708	2.5328	3.0922	1.7712		2.5242	3.1030	2.5437
H14	6.0578	4.7741	3.5337	2.1991	1.1041	6.3433	6.3433	4.9259	4.9259	3.8219	3.8219	2.5242	2.5242		1.7846	1.7846
H15	5.3068	4.2825	2.8403	2.1926	1.1053	5.3385	5.6131	4.4672	4.8073	3.1700	2.6233	2.5437	3.1030	1.7846		1.7831
H16	5.3068	4.2825	2.8403	2.1926	1.1053	5.6131	5.3385	4.8073	4.4672	2.6233	3.1700	3.1030	2.5437	1.7846	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.242	N1	C2	H8	107.925
N1	C2	H9	107.925	C2	N1	H6	114.115
C2	N1	H7	114.115	C2	C3	C4	113.264
C2	C3	H10	108.989	C2	C3	H11	108.989
C3	C2	H8	109.124	C3	C2	H9	109.124
C3	C4	C5	113.255	C3	C4	H12	109.090
C3	C4	H13	109.090	C4	C3	H10	109.536
C4	C3	H11	109.536	C4	C5	H14	111.594
C4	C5	H15	111.010	C4	C5	H16	111.010
C5	C4	H12	109.567	C5	C4	H13	109.567
H6	N1	H7	111.188	H8	C2	H9	106.022
H10	C3	H11	106.287	H12	C4	H13	106.013
H14	C5	H15	107.756	H14	C5	H16	107.756
H15	C5	H16	107.537

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

using model chemistry: PBEPBE/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	-0.675
2	C	-0.176
3	C	-0.267
4	C	-0.278
5	C	-0.453
6	H	0.279
7	H	0.279
8	H	0.152
9	H	0.152
10	H	0.130
11	H	0.130
12	H	0.142
13	H	0.142
14	H	0.147
15	H	0.148
16	H	0.148

	x	y	z	Total
	-0.871	0.994	0.000	1.322
CHELPG
AIM
ESP

	x	y	z
x	8.824	0.475	0.000
y	0.475	7.077	0.000
z	0.000	0.000	7.104

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G

States and conformations

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