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	hartrees
Energy at 0K	-174.467193
Energy at 298.15K	-174.477607
HF Energy	-174.467193
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3530	3530	2.62
2	A'	3127	3127	42.68
3	A'	3050	3050	84.20
4	A'	3045	3045	13.42
5	A'	3033	3033	26.91
6	A'	1727	1727	32.93
7	A'	1528	1528	8.92
8	A'	1515	1515	1.71
9	A'	1505	1505	0.21
10	A'	1427	1427	3.98
11	A'	1417	1417	8.45
12	A'	1337	1337	4.97
13	A'	1158	1158	3.27
14	A'	1115	1115	16.64
15	A'	1053	1053	0.69
16	A'	930	930	143.68
17	A'	857	857	94.71
18	A'	454	454	3.54
19	A'	269	269	4.55
20	A"	3608	3608	0.69
21	A"	3115	3115	87.07
22	A"	3092	3092	34.97
23	A"	3062	3062	3.16
24	A"	1519	1519	10.17
25	A"	1412	1412	0.42
26	A"	1342	1342	0.64
27	A"	1254	1254	0.01
28	A"	1051	1051	0.00
29	A"	871	871	1.60
30	A"	752	752	2.40
31	A"	298	298	51.26
32	A"	219	219	4.16
33	A"	122	122	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.426	1.291	0.000
C2	0.000	0.749	0.000
C3	-0.054	-0.781	0.000
N4	-1.386	-1.376	0.000
H5	1.443	2.383	0.000
H6	1.978	0.951	0.882
H7	1.978	0.951	-0.882
H8	-0.541	1.124	0.878
H9	-0.541	1.124	-0.878
H10	0.483	-1.165	-0.874
H11	0.483	-1.165	0.874
H12	-1.905	-1.062	-0.812
H13	-1.905	-1.062	0.812

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5258	2.5465	3.8755	1.0928	1.0944	1.0944	2.1607	2.1607	2.7716	2.7716	4.1589	4.1589
C2	1.5258		1.5309	2.5368	2.1803	2.1750	2.1750	1.0973	1.0973	2.1587	2.1587	2.7515	2.7515
C3	2.5465	1.5309		1.4585	3.5008	2.8121	2.8121	2.1536	2.1536	1.0960	1.0960	2.0408	2.0408
N4	3.8755	2.5368	1.4585		4.7048	4.1842	4.1842	2.7813	2.7813	2.0749	2.0749	1.0138	1.0138
H5	1.0928	2.1803	3.5008	4.7048		1.7651	1.7651	2.5084	2.5084	3.7780	3.7780	4.8728	4.8728
H6	1.0944	2.1750	2.8121	4.1842	1.7651		1.7648	2.5246	3.0776	3.1297	2.5901	4.6908	4.3744
H7	1.0944	2.1750	2.8121	4.1842	1.7651	1.7648		3.0776	2.5246	2.5901	3.1297	4.3744	4.6908
H8	2.1607	1.0973	2.1536	2.7813	2.5084	2.5246	3.0776		1.7554	3.0594	2.5080	3.0822	2.5783
H9	2.1607	1.0973	2.1536	2.7813	2.5084	3.0776	2.5246	1.7554		2.5080	3.0594	2.5783	3.0822
H10	2.7716	2.1587	1.0960	2.0749	3.7780	3.1297	2.5901	3.0594	2.5080		1.7489	2.3919	2.9262
H11	2.7716	2.1587	1.0960	2.0749	3.7780	2.5901	3.1297	2.5080	3.0594	1.7489		2.9262	2.3919
H12	4.1589	2.7515	2.0408	1.0138	4.8728	4.6908	4.3744	3.0822	2.5783	2.3919	2.9262		1.6249
H13	4.1589	2.7515	2.0408	1.0138	4.8728	4.3744	4.6908	2.5783	3.0822	2.9262	2.3919	1.6249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.834	C1	C2	H8	109.841
C1	C2	H9	109.841	C2	C1	H5	111.675
C2	C1	H6	111.143	C2	C1	H7	111.143
C2	C3	N4	116.098	C2	C3	H10	109.409
C2	C3	H11	109.409	C3	C2	H8	108.937
C3	C2	H9	108.937	C3	N4	H12	109.972
C3	N4	H13	109.972	N4	C3	H10	107.789
N4	C3	H11	107.789	H5	C1	H6	107.609
H5	C1	H7	107.609	H6	C1	H7	107.462
H8	C2	H9	106.231	H10	C3	H11	105.851
H12	N4	H13	106.525

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

using model chemistry: wB97X-D/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	-0.645
2	C	-0.430
3	C	-0.278
4	N	-0.738
5	H	0.221
6	H	0.214
7	H	0.214
8	H	0.196
9	H	0.196
10	H	0.212
11	H	0.212
12	H	0.312
13	H	0.312

	x	y	z	Total
	-0.230	1.455	0.000	1.474
CHELPG
AIM
ESP

	x	y	z
x	6.786	0.507	0.000
y	0.507	6.329	0.000
z	0.000	0.000	5.980

<r²>	112.716
(<r²>)^1/2	10.617

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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