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	hartrees
Energy at 0K	-174.219454
Energy at 298.15K	-174.229773
HF Energy	-174.219454
Nuclear repulsion energy	130.830705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3597	3438	0.29
2	A'	3152	3013	35.62
3	A'	3059	2924	57.40
4	A'	3055	2920	46.35
5	A'	3043	2909	10.02
6	A'	1721	1645	33.08
7	A'	1553	1484	9.32
8	A'	1539	1471	1.33
9	A'	1528	1461	0.42
10	A'	1457	1393	9.28
11	A'	1422	1360	2.90
12	A'	1364	1304	1.23
13	A'	1165	1113	12.51
14	A'	1142	1091	15.10
15	A'	1073	1026	0.33
16	A'	911	871	24.06
17	A'	592	565	344.23
18	A'	456	436	20.52
19	A'	269	257	6.24
20	A"	3718	3554	1.65
21	A"	3142	3003	66.40
22	A"	3110	2973	38.63
23	A"	3080	2944	1.25
24	A"	1545	1477	10.25
25	A"	1400	1338	0.00
26	A"	1347	1288	0.04
27	A"	1271	1215	0.01
28	A"	1049	1003	1.02
29	A"	882	843	0.94
30	A"	765	732	4.73
31	A"	282	269	47.79
32	A"	220	210	7.99
33	A"	137	131	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.431	1.297	0.000
C2	0.000	0.761	0.000
C3	-0.056	-0.775	0.000
N4	-1.385	-1.361	0.000
H5	1.452	2.392	0.000
H6	1.981	0.953	0.885
H7	1.981	0.953	-0.885
H8	-0.542	1.136	0.880
H9	-0.542	1.136	-0.880
H10	0.487	-1.153	-0.877
H11	0.487	-1.153	0.877
H12	-1.927	-1.219	-0.841
H13	-1.927	-1.219	0.841

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5283	2.5505	3.8728	1.0950	1.0969	1.0969	2.1668	2.1668	2.7688	2.7688	4.2790	4.2790
C2	1.5283		1.5365	2.5341	2.1841	2.1777	2.1777	1.0998	1.0998	2.1609	2.1609	2.8872	2.8872
C3	2.5505	1.5365		1.4527	3.5077	2.8135	2.8135	2.1589	2.1589	1.0984	1.0984	2.0980	2.0980
N4	3.8728	2.5341	1.4527		4.7051	4.1793	4.1793	2.7784	2.7784	2.0775	2.0775	1.0099	1.0099
H5	1.0950	2.1841	3.5077	4.7051		1.7700	1.7700	2.5163	2.5163	3.7778	3.7778	5.0160	5.0160
H6	1.0969	2.1777	2.8135	4.1793	1.7700		1.7693	2.5295	3.0844	3.1258	2.5824	4.7914	4.4702
H7	1.0969	2.1777	2.8135	4.1793	1.7700	1.7693		3.0844	2.5295	2.5824	3.1258	4.4702	4.7914
H8	2.1668	1.0998	2.1589	2.7784	2.5163	2.5295	3.0844		1.7606	3.0636	2.5099	3.2281	2.7314
H9	2.1668	1.0998	2.1589	2.7784	2.5163	3.0844	2.5295	1.7606		2.5099	3.0636	2.7314	3.2281
H10	2.7688	2.1609	1.0984	2.0775	3.7778	3.1258	2.5824	3.0636	2.5099		1.7531	2.4143	2.9625
H11	2.7688	2.1609	1.0984	2.0775	3.7778	2.5824	3.1258	2.5099	3.0636	1.7531		2.9625	2.4143
H12	4.2790	2.8872	2.0980	1.0099	5.0160	4.7914	4.4702	3.2281	2.7314	2.4143	2.9625		1.6815
H13	4.2790	2.8872	2.0980	1.0099	5.0160	4.4702	4.7914	2.7314	3.2281	2.9625	2.4143	1.6815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.647	C1	C2	H8	110.001
C1	C2	H9	110.001	C2	C1	H5	111.662
C2	C1	H6	111.032	C2	C1	H7	111.032
C2	C3	N4	115.903	C2	C3	H10	109.061
C2	C3	H11	109.061	C3	C2	H8	108.823
C3	C2	H9	108.823	C3	N4	H12	115.675
C3	N4	H13	115.675	N4	C3	H10	108.239
N4	C3	H11	108.239	H5	C1	H6	107.710
H5	C1	H7	107.710	H6	C1	H7	107.510
H8	C2	H9	106.336	H10	C3	H11	105.877
H12	N4	H13	112.713

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

using model chemistry: PBE1PBE/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	-0.497
2	C	-0.313
3	C	-0.170
4	N	-0.747
5	H	0.165
6	H	0.163
7	H	0.163
8	H	0.151
9	H	0.151
10	H	0.167
11	H	0.167
12	H	0.301
13	H	0.301

	x	y	z	Total
	-0.414	1.190	0.000	1.260
CHELPG
AIM
ESP

	x	y	z
x	6.203	0.595	0.000
y	0.595	5.589	0.000
z	0.000	0.000	5.578

<r²>	113.280
(<r²>)^1/2	10.643

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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