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	hartrees
Energy at 0K	-173.316106
Energy at 298.15K	-173.326492
HF Energy	-173.316106
Nuclear repulsion energy	130.503148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3444	3305	1.00
2	A'	3141	3015	26.89
3	A'	3064	2941	64.88
4	A'	3060	2937	10.81
5	A'	3050	2928	5.17
6	A'	1726	1657	21.73
7	A'	1566	1503	9.12
8	A'	1547	1485	2.53
9	A'	1534	1473	0.71
10	A'	1456	1398	11.01
11	A'	1404	1348	0.98
12	A'	1354	1299	0.53
13	A'	1153	1107	1.66
14	A'	1098	1054	5.05
15	A'	1037	996	1.11
16	A'	904	868	37.32
17	A'	694	666	276.74
18	A'	449	431	4.23
19	A'	262	252	5.57
20	A"	3546	3403	0.14
21	A"	3137	3011	57.36
22	A"	3113	2988	17.25
23	A"	3084	2960	0.29
24	A"	1564	1501	11.38
25	A"	1409	1352	0.57
26	A"	1360	1305	0.38
27	A"	1274	1222	0.18
28	A"	1061	1018	0.25
29	A"	881	846	2.29
30	A"	759	728	5.40
31	A"	304	292	57.79
32	A"	229	220	7.32
33	A"	138	132	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.445	1.279	0.000
C2	0.000	0.762	0.000
C3	-0.054	-0.778	0.000
N4	-1.404	-1.364	0.000
H5	1.479	2.374	0.000
H6	1.981	0.920	0.888
H7	1.981	0.920	-0.888
H8	-0.533	1.136	0.886
H9	-0.533	1.136	-0.886
H10	0.481	-1.154	-0.882
H11	0.481	-1.154	0.882
H12	-1.932	-1.105	-0.836
H13	-1.932	-1.105	0.836

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5350	2.5449	3.8863	1.0958	1.0972	1.0972	2.1723	2.1723	2.7618	2.7618	4.2174	4.2174
C2	1.5350		1.5405	2.5478	2.1882	2.1769	2.1769	1.0995	1.0995	2.1636	2.1636	2.8135	2.8135
C3	2.5449	1.5405		1.4719	3.5049	2.7950	2.7950	2.1628	2.1628	1.0980	1.0980	2.0817	2.0817
N4	3.8863	2.5478	1.4719		4.7210	4.1791	4.1791	2.7921	2.7921	2.0914	2.0914	1.0225	1.0225
H5	1.0958	2.1882	3.5049	4.7210		1.7759	1.7759	2.5233	2.5233	3.7715	3.7715	4.9436	4.9436
H6	1.0972	2.1769	2.7950	4.1791	1.7759		1.7750	2.5239	3.0845	3.1120	2.5601	4.7313	4.4065
H7	1.0972	2.1769	2.7950	4.1791	1.7759	1.7750		3.0845	2.5239	2.5601	3.1120	4.4065	4.7313
H8	2.1723	1.0995	2.1628	2.7921	2.5233	2.5239	3.0845		1.7713	3.0660	2.5053	3.1533	2.6423
H9	2.1723	1.0995	2.1628	2.7921	2.5233	3.0845	2.5239	1.7713		2.5053	3.0660	2.6423	3.1533
H10	2.7618	2.1636	1.0980	2.0914	3.7715	3.1120	2.5601	3.0660	2.5053		1.7636	2.4141	2.9625
H11	2.7618	2.1636	1.0980	2.0914	3.7715	2.5601	3.1120	2.5053	3.0660	1.7636		2.9625	2.4141
H12	4.2174	2.8135	2.0817	1.0225	4.9436	4.7313	4.4065	3.1533	2.6423	2.4141	2.9625		1.6720
H13	4.2174	2.8135	2.0817	1.0225	4.9436	4.4065	4.7313	2.6423	3.1533	2.9625	2.4141	1.6720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.679	C1	C2	H8	109.989
C1	C2	H9	109.989	C2	C1	H5	111.467
C2	C1	H6	110.486	C2	C1	H7	110.486
C2	C3	N4	115.488	C2	C3	H10	109.019
C2	C3	H11	109.019	C3	C2	H8	108.874
C3	C2	H9	108.874	C3	N4	H12	111.882
C3	N4	H13	111.882	N4	C3	H10	108.062
N4	C3	H11	108.062	H5	C1	H6	108.158
H5	C1	H7	108.158	H6	C1	H7	107.972
H8	C2	H9	107.326	H10	C3	H11	106.856
H12	N4	H13	109.695

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

using model chemistry: PBE1PBE/3-21G*

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	-0.633
2	C	-0.465
3	C	-0.266
4	N	-0.695
5	H	0.216
6	H	0.213
7	H	0.213
8	H	0.207
9	H	0.207
10	H	0.223
11	H	0.223
12	H	0.279
13	H	0.279

	x	y	z	Total
	-0.299	1.415	0.000	1.447
CHELPG
AIM
ESP

	x	y	z
x	5.981	0.555	0.000
y	0.555	5.265	0.000
z	0.000	0.000	5.329

<r²>	113.210
(<r²>)^1/2	10.640

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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