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	hartrees
Energy at 0K	-174.280186
Energy at 298.15K	-174.290626
HF Energy	-174.280186
Nuclear repulsion energy	131.219081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3499	3328	1.33
2	A'	3149	2994	32.78
3	A'	3065	2915	45.36
4	A'	3057	2907	43.25
5	A'	3042	2893	16.73
6	A'	1707	1624	23.97
7	A'	1536	1461	5.24
8	A'	1521	1446	0.98
9	A'	1510	1436	0.25
10	A'	1435	1365	2.88
11	A'	1423	1353	6.78
12	A'	1340	1275	9.05
13	A'	1165	1108	3.54
14	A'	1122	1067	15.84
15	A'	1064	1012	1.09
16	A'	938	892	141.13
17	A'	867	824	81.11
18	A'	450	428	3.55
19	A'	264	251	4.22
20	A"	3589	3413	0.21
21	A"	3139	2985	54.41
22	A"	3106	2954	42.59
23	A"	3075	2924	3.51
24	A"	1527	1452	8.02
25	A"	1411	1342	0.45
26	A"	1340	1275	0.49
27	A"	1258	1196	0.02
28	A"	1047	996	0.01
29	A"	868	825	1.75
30	A"	751	714	3.08
31	A"	311	296	52.15
32	A"	230	219	5.78
33	A"	134	128	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.425	1.289	0.000
C2	0.000	0.748	0.000
C3	-0.056	-0.780	0.000
N4	-1.384	-1.378	0.000
H5	1.441	2.384	0.000
H6	1.977	0.948	0.884
H7	1.977	0.948	-0.884
H8	-0.542	1.125	0.879
H9	-0.542	1.125	-0.879
H10	0.485	-1.163	-0.876
H11	0.485	-1.163	0.876
H12	-1.903	-1.050	-0.811
H13	-1.903	-1.050	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5239	2.5442	3.8728	1.0949	1.0965	1.0965	2.1608	2.1608	2.7682	2.7682	4.1479	4.1479
C2	1.5239		1.5290	2.5363	2.1803	2.1746	2.1746	1.0997	1.0997	2.1573	2.1573	2.7411	2.7411
C3	2.5442	1.5290		1.4563	3.5003	2.8106	2.8106	2.1539	2.1539	1.0984	1.0984	2.0358	2.0358
N4	3.8728	2.5363	1.4563		4.7043	4.1814	4.1814	2.7828	2.7828	2.0752	2.0752	1.0174	1.0174
H5	1.0949	2.1803	3.5003	4.7043		1.7690	1.7690	2.5086	2.5086	3.7765	3.7765	4.8618	4.8618
H6	1.0965	2.1746	2.8106	4.1814	1.7690		1.7677	2.5254	3.0799	3.1273	2.5850	4.6820	4.3650
H7	1.0965	2.1746	2.8106	4.1814	1.7690	1.7677		3.0799	2.5254	2.5850	3.1273	4.3650	4.6820
H8	2.1608	1.0997	2.1539	2.7828	2.5086	2.5254	3.0799		1.7583	3.0613	2.5080	3.0726	2.5667
H9	2.1608	1.0997	2.1539	2.7828	2.5086	3.0799	2.5254	1.7583		2.5080	3.0613	2.5667	3.0726
H10	2.7682	2.1573	1.0984	2.0752	3.7765	3.1273	2.5850	3.0613	2.5080		1.7524	2.3917	2.9264
H11	2.7682	2.1573	1.0984	2.0752	3.7765	2.5850	3.1273	2.5080	3.0613	1.7524		2.9264	2.3917
H12	4.1479	2.7411	2.0358	1.0174	4.8618	4.6820	4.3650	3.0726	2.5667	2.3917	2.9264		1.6226
H13	4.1479	2.7411	2.0358	1.0174	4.8618	4.3650	4.6820	2.5667	3.0726	2.9264	2.3917	1.6226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.892	C1	C2	H8	109.834
C1	C2	H9	109.834	C2	C1	H5	111.677
C2	C1	H6	111.121	C2	C1	H7	111.121
C2	C3	N4	116.309	C2	C3	H10	109.284
C2	C3	H11	109.284	C3	C2	H8	108.950
C3	C2	H9	108.950	C3	N4	H12	109.483
C3	N4	H13	109.483	N4	C3	H10	107.818
N4	C3	H11	107.818	H5	C1	H6	107.649
H5	C1	H7	107.649	H6	C1	H7	107.426
H8	C2	H9	106.152	H10	C3	H11	105.818
H12	N4	H13	105.773

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)

using model chemistry: HSEh1PBE/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	C	-0.517
2	C	-0.321
3	C	-0.191
4	N	-0.738
5	H	0.171
6	H	0.169
7	H	0.169
8	H	0.153
9	H	0.153
10	H	0.166
11	H	0.166
12	H	0.310
13	H	0.310

	x	y	z	Total
	-0.223	1.494	0.000	1.510
CHELPG
AIM
ESP

	x	y	z
x	6.373	0.533	0.000
y	0.533	5.822	0.000
z	0.000	0.000	5.649

<r²>	112.308
(<r²>)^1/2	10.598

All results from a given calculation for NH2CH2CH2CH3 (1-Propanamine)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for NH₂CH₂CH₂CH₃ (1-Propanamine)