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	hartrees
Energy at 0K	-174.428970
Energy at 298.15K	-174.439431
HF Energy	-174.428970
Nuclear repulsion energy	131.273665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3514	3514	1.05
2	A'	3132	3132	29.33
3	A'	3056	3056	69.62
4	A'	3052	3052	10.60
5	A'	3036	3036	12.95
6	A'	1722	1722	34.39
7	A'	1530	1530	9.17
8	A'	1514	1514	1.43
9	A'	1501	1501	0.21
10	A'	1426	1426	5.74
11	A'	1408	1408	7.43
12	A'	1330	1330	5.61
13	A'	1159	1159	4.24
14	A'	1118	1118	17.29
15	A'	1058	1058	0.73
16	A'	940	940	167.06
17	A'	870	870	64.80
18	A'	453	453	3.02
19	A'	270	270	4.10
20	A"	3593	3593	0.01
21	A"	3124	3124	54.91
22	A"	3099	3099	29.78
23	A"	3069	3069	2.54
24	A"	1523	1523	10.28
25	A"	1408	1408	0.50
26	A"	1334	1334	0.63
27	A"	1250	1250	0.01
28	A"	1045	1045	0.05
29	A"	864	864	1.77
30	A"	741	741	2.32
31	A"	316	316	52.93
32	A"	226	226	2.46
33	A"	132	132	0.29

Atom	x (Å)	y (Å)	z (Å)
C1	1.432	1.279	0.000
C2	0.000	0.751	0.000
C3	-0.055	-0.778	0.000
N4	-1.392	-1.369	0.000
H5	1.461	2.370	0.000
H6	1.977	0.932	0.882
H7	1.977	0.932	-0.882
H8	-0.539	1.126	0.878
H9	-0.539	1.126	-0.878
H10	0.481	-1.162	-0.874
H11	0.481	-1.162	0.874
H12	-1.908	-1.046	-0.812
H13	-1.908	-1.046	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5261	2.5381	3.8706	1.0914	1.0932	1.0932	2.1626	2.1626	2.7613	2.7613	4.1493	4.1493
C2	1.5261		1.5296	2.5355	2.1810	2.1726	2.1726	1.0962	1.0962	2.1569	2.1569	2.7435	2.7435
C3	2.5381	1.5296		1.4610	3.4940	2.7989	2.7989	2.1516	2.1516	1.0951	1.0951	2.0403	2.0403
N4	3.8706	2.5355	1.4610		4.7027	4.1740	4.1740	2.7789	2.7789	2.0768	2.0768	1.0151	1.0151
H5	1.0914	2.1810	3.4940	4.7027		1.7636	1.7636	2.5134	2.5134	3.7678	3.7678	4.8659	4.8659
H6	1.0932	2.1726	2.7989	4.1740	1.7636		1.7634	2.5236	3.0764	3.1157	2.5737	4.6773	4.3603
H7	1.0932	2.1726	2.7989	4.1740	1.7636	1.7634		3.0764	2.5236	2.5737	3.1157	4.3603	4.6773
H8	2.1626	1.0962	2.1516	2.7789	2.5134	2.5236	3.0764		1.7555	3.0566	2.5045	3.0737	2.5682
H9	2.1626	1.0962	2.1516	2.7789	2.5134	3.0764	2.5236	1.7555		2.5045	3.0566	2.5682	3.0737
H10	2.7613	2.1569	1.0951	2.0768	3.7678	3.1157	2.5737	3.0566	2.5045		1.7489	2.3921	2.9263
H11	2.7613	2.1569	1.0951	2.0768	3.7678	2.5737	3.1157	2.5045	3.0566	1.7489		2.9263	2.3921
H12	4.1493	2.7435	2.0403	1.0151	4.8659	4.6773	4.3603	3.0737	2.5682	2.3921	2.9263		1.6245
H13	4.1493	2.7435	2.0403	1.0151	4.8659	4.3603	4.6773	2.5682	3.0737	2.9263	2.3921	1.6245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.322	C1	C2	H8	110.037
C1	C2	H9	110.037	C2	C1	H5	111.792
C2	C1	H6	111.008	C2	C1	H7	111.008
C2	C3	N4	115.930	C2	C3	H10	109.410
C2	C3	H11	109.410	C3	C2	H8	108.933
C3	C2	H9	108.933	C3	N4	H12	109.658
C3	N4	H13	109.658	N4	C3	H10	107.822
N4	C3	H11	107.822	H5	C1	H6	107.666
H5	C1	H7	107.666	H6	C1	H7	107.510
H8	C2	H9	106.394	H10	C3	H11	105.980
H12	N4	H13	106.288

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

using model chemistry: M06-2X/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	C	-0.672
2	C	-0.459
3	C	-0.308
4	N	-0.750
5	H	0.231
6	H	0.224
7	H	0.224
8	H	0.212
9	H	0.212
10	H	0.227
11	H	0.227
12	H	0.316
13	H	0.316

	x	y	z	Total
	-0.185	1.482	0.000	1.493
CHELPG
AIM
ESP

	x	y	z
x	6.766	0.559	0.000
y	0.559	6.283	0.000
z	0.000	0.000	5.868

<r²>	112.594
(<r²>)^1/2	10.611

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

using model chemistry: M06-2X/6-311G*

States and conformations

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