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	hartrees
Energy at 0K	-174.289476
Energy at 298.15K	-174.299848
HF Energy	-174.289476
Nuclear repulsion energy	131.185001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3546	3387	0.54
2	A'	3142	3001	31.11
3	A'	3056	2919	58.94
4	A'	3051	2915	34.42
5	A'	3038	2902	15.73
6	A'	1673	1598	34.25
7	A'	1509	1441	8.83
8	A'	1495	1428	1.08
9	A'	1485	1418	0.05
10	A'	1412	1349	3.26
11	A'	1404	1341	9.62
12	A'	1323	1264	4.40
13	A'	1146	1095	5.07
14	A'	1119	1069	19.94
15	A'	1057	1010	0.12
16	A'	908	868	58.51
17	A'	818	782	163.38
18	A'	450	430	4.58
19	A'	265	253	4.95
20	A"	3641	3478	1.71
21	A"	3133	2992	53.21
22	A"	3102	2964	38.42
23	A"	3073	2936	2.14
24	A"	1501	1434	10.20
25	A"	1388	1326	0.12
26	A"	1324	1265	0.39
27	A"	1239	1184	0.00
28	A"	1032	985	0.00
29	A"	858	820	1.39
30	A"	745	711	2.43
31	A"	280	267	46.80
32	A"	225	215	9.67
33	A"	131	126	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	1.427	1.288	0.000
C2	0.000	0.752	0.000
C3	-0.057	-0.776	0.000
N4	-1.383	-1.375	0.000
H5	1.446	2.383	0.000
H6	1.978	0.947	0.884
H7	1.978	0.947	-0.884
H8	-0.541	1.130	0.879
H9	-0.541	1.130	-0.879
H10	0.483	-1.158	-0.876
H11	0.483	-1.158	0.876
H12	-1.912	-1.087	-0.817
H13	-1.912	-1.087	0.817

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5245	2.5427	3.8720	1.0945	1.0961	1.0961	2.1613	2.1613	2.7649	2.7649	4.1782	4.1782
C2	1.5245		1.5292	2.5374	2.1799	2.1753	2.1753	1.0991	1.0991	2.1564	2.1564	2.7756	2.7756
C3	2.5427	1.5292		1.4551	3.4985	2.8094	2.8094	2.1538	2.1538	1.0980	1.0980	2.0501	2.0501
N4	3.8720	2.5374	1.4551		4.7043	4.1800	4.1800	2.7850	2.7850	2.0732	2.0732	1.0146	1.0146
H5	1.0945	2.1799	3.4985	4.7043		1.7678	1.7678	2.5087	2.5087	3.7728	3.7728	4.8974	4.8974
H6	1.0961	2.1753	2.8094	4.1800	1.7678		1.7675	2.5259	3.0801	3.1246	2.5820	4.7074	4.3901
H7	1.0961	2.1753	2.8094	4.1800	1.7678	1.7675		3.0801	2.5259	2.5820	3.1246	4.3901	4.7074
H8	2.1613	1.0991	2.1538	2.7850	2.5087	2.5259	3.0801		1.7578	3.0601	2.5069	3.1092	2.6069
H9	2.1613	1.0991	2.1538	2.7850	2.5087	3.0801	2.5259	1.7578		2.5069	3.0601	2.6069	3.1092
H10	2.7649	2.1564	1.0980	2.0732	3.7728	3.1246	2.5820	3.0601	2.5069		1.7519	2.3969	2.9337
H11	2.7649	2.1564	1.0980	2.0732	3.7728	2.5820	3.1246	2.5069	3.0601	1.7519		2.9337	2.3969
H12	4.1782	2.7756	2.0501	1.0146	4.8974	4.7074	4.3901	3.1092	2.6069	2.3969	2.9337		1.6332
H13	4.1782	2.7756	2.0501	1.0146	4.8974	4.3901	4.7074	2.6069	3.1092	2.9337	2.3969	1.6332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.748	C1	C2	H8	109.874
C1	C2	H9	109.874	C2	C1	H5	111.625
C2	C1	H6	111.163	C2	C1	H7	111.163
C2	C3	N4	116.461	C2	C3	H10	109.235
C2	C3	H11	109.235	C3	C2	H8	108.963
C3	C2	H9	108.963	C3	N4	H12	110.965
C3	N4	H13	110.965	N4	C3	H10	107.776
N4	C3	H11	107.776	H5	C1	H6	107.611
H5	C1	H7	107.611	H6	C1	H7	107.469
H8	C2	H9	106.201	H10	C3	H11	105.837
H12	N4	H13	107.193

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

using model chemistry: PBE1PBE/6-31+G**

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	-0.632
2	C	-0.136
3	C	-0.357
4	N	-0.610
5	H	0.170
6	H	0.167
7	H	0.167
8	H	0.160
9	H	0.160
10	H	0.161
11	H	0.161
12	H	0.295
13	H	0.295

	x	y	z	Total
	-0.146	1.502	0.000	1.509
CHELPG
AIM
ESP

	x	y	z
x	7.251	0.581	0.000
y	0.581	7.087	0.000
z	0.000	0.000	6.136

<r²>	112.956
(<r²>)^1/2	10.628

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

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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