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	hartrees
Energy at 0K	-213.523932
Energy at 298.15K	-213.536367
Nuclear repulsion energy	184.190915

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3366	4.17
2	A'	3045	3027	38.21
3	A'	2963	2944	57.22
4	A'	2960	2942	71.44
5	A'	2953	2935	1.29
6	A'	2936	2918	13.04
7	A'	1592	1583	19.23
8	A'	1436	1427	5.48
9	A'	1425	1416	0.49
10	A'	1415	1406	0.58
11	A'	1409	1401	0.14
12	A'	1340	1332	1.90
13	A'	1334	1325	9.40
14	A'	1311	1303	3.16
15	A'	1222	1215	2.34
16	A'	1106	1099	4.85
17	A'	1068	1061	13.29
18	A'	1049	1043	3.50
19	A'	994	988	11.90
20	A'	885	880	19.51
21	A'	815	810	142.27
22	A'	415	413	5.55
23	A'	381	378	0.45
24	A'	175	174	2.25
25	A"	3470	3449	0.01
26	A"	3038	3019	55.25
27	A"	3008	2990	64.89
28	A"	2992	2974	2.47
29	A"	2968	2950	1.62
30	A"	1423	1414	7.21
31	A"	1334	1326	0.85
32	A"	1272	1265	0.40
33	A"	1252	1244	0.00
34	A"	1173	1166	0.00
35	A"	1007	1001	0.37
36	A"	883	878	0.02
37	A"	756	752	0.25
38	A"	707	703	3.39
39	A"	267	265	39.41
40	A"	236	235	0.03
41	A"	116	115	0.08
42	A"	104	103	2.88

Atom	x (Å)	y (Å)	z (Å)
N1	2.558	0.394	0.000
C2	1.338	-0.426	0.000
C3	0.000	0.332	0.000
C4	-1.224	-0.594	0.000
C5	-2.557	0.161	0.000
H6	2.563	1.015	0.818
H7	2.563	1.015	-0.818
H8	1.383	-1.092	0.886
H9	1.383	-1.092	-0.886
H10	-0.039	0.998	-0.888
H11	-0.039	0.998	0.888
H12	-1.175	-1.261	0.886
H13	-1.175	-1.261	-0.886
H14	-3.417	-0.535	0.000
H15	-2.650	0.809	0.893
H16	-2.650	0.809	-0.893

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
N1		1.4699	2.5591	3.9089	5.1211	1.0267	1.0267	2.0916	2.0916	2.8101	2.8101	4.1790	4.1790	6.0476	5.3001	5.3001
C2	1.4699		1.5378	2.5675	3.9397	2.0600	2.0600	1.1094	1.1094	2.1707	2.1707	2.7930	2.7930	4.7572	4.2692	4.2692
C3	2.5591	1.5378		1.5341	2.5631	2.7755	2.7755	2.1736	2.1736	1.1113	1.1113	2.1682	2.1682	3.5256	2.8365	2.8365
C4	3.9089	2.5675	1.5341		1.5325	4.1945	4.1945	2.7979	2.7979	2.1744	2.1744	1.1097	1.1097	2.1947	2.1906	2.1906
C5	5.1211	3.9397	2.5631	1.5325		5.2550	5.2550	4.2287	4.2287	2.7992	2.7992	2.1712	2.1712	1.1062	1.1073	1.1073
H6	1.0267	2.0600	2.7755	4.1945	5.2550		1.6358	2.4156	2.9552	3.1109	2.6022	4.3768	4.6962	6.2317	5.2169	5.4898
H7	1.0267	2.0600	2.7755	4.1945	5.2550	1.6358		2.9552	2.4156	2.6022	3.1109	4.6962	4.3768	6.2317	5.4898	5.2169
H8	2.0916	1.1094	2.1736	2.7979	4.2287	2.4156	2.9552		1.7719	3.0883	2.5277	2.5642	3.1167	4.9134	4.4583	4.8001
H9	2.0916	1.1094	2.1736	2.7979	4.2287	2.9552	2.4156	1.7719		2.5277	3.0883	3.1167	2.5642	4.9134	4.8001	4.4583
H10	2.8101	2.1707	1.1113	2.1744	2.7992	3.1109	2.6022	3.0883	2.5277		1.7766	3.0889	2.5286	3.8154	3.1665	2.6179
H11	2.8101	2.1707	1.1113	2.1744	2.7992	2.6022	3.1109	2.5277	3.0883	1.7766		2.5286	3.0889	3.8154	2.6179	3.1665
H12	4.1790	2.7930	2.1682	1.1097	2.1712	4.3768	4.6962	2.5642	3.1167	3.0889	2.5286		1.7717	2.5175	2.5408	3.1016
H13	4.1790	2.7930	2.1682	1.1097	2.1712	4.6962	4.3768	3.1167	2.5642	2.5286	3.0889	1.7717		2.5175	3.1016	2.5408
H14	6.0476	4.7572	3.5256	2.1947	1.1062	6.2317	6.2317	4.9134	4.9134	3.8154	3.8154	2.5175	2.5175		1.7870	1.7870
H15	5.3001	4.2692	2.8365	2.1906	1.1073	5.2169	5.4898	4.4583	4.8001	3.1665	2.6179	2.5408	3.1016	1.7870		1.7860
H16	5.3001	4.2692	2.8365	2.1906	1.1073	5.4898	5.2169	4.8001	4.4583	2.6179	3.1665	3.1016	2.5408	1.7870	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	116.590	N1	C2	H8	107.551
N1	C2	H9	107.551	C2	N1	H6	109.926
C2	N1	H7	109.926	C2	C3	C4	113.399
C2	C3	H10	108.997	C2	C3	H11	108.997
C3	C2	H8	109.321	C3	C2	H9	109.321
C3	C4	C5	113.401	C3	C4	H12	109.134
C3	C4	H13	109.134	C4	C3	H10	109.525
C4	C3	H11	109.525	C4	C5	H14	111.536
C4	C5	H15	111.143	C4	C5	H16	111.143
C5	C4	H12	109.483	C5	C4	H13	109.483
H6	N1	H7	105.619	H8	C2	H9	105.986
H10	C3	H11	106.140	H12	C4	H13	105.933
H14	C5	H15	107.666	H14	C5	H16	107.666
H15	C5	H16	107.497

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	-0.237
2	C	0.956
3	C	0.686
4	C	0.872
5	C	0.583
6	H	-0.042
7	H	-0.042
8	H	-0.337
9	H	-0.337
10	H	-0.376
11	H	-0.376
12	H	-0.372
13	H	-0.372
14	H	-0.215
15	H	-0.196
16	H	-0.196

	x	y	z	Total
	-1.127	0.696	0.000	1.325
CHELPG
AIM
ESP

	x	y	z
x	11.827	0.139	0.000
y	0.139	9.466	0.000
z	0.000	0.000	8.621

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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