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	hartrees
Energy at 0K	-31.385869
Energy at 298.15K	-31.396473
HF Energy	-31.385869
Nuclear repulsion energy	77.674510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3711	3352	1.04
2	A'	3243	2930	76.98
3	A'	3193	2885	73.87
4	A'	3175	2868	19.04
5	A'	3162	2857	68.33
6	A'	1840	1662	35.24
7	A'	1640	1482	3.74
8	A'	1628	1470	1.01
9	A'	1618	1461	0.12
10	A'	1551	1401	1.20
11	A'	1536	1388	10.43
12	A'	1439	1300	17.84
13	A'	1223	1105	9.81
14	A'	1163	1050	31.14
15	A'	1091	986	1.43
16	A'	1006	909	158.66
17	A'	917	828	53.66
18	A'	469	424	2.86
19	A'	283	256	4.75
20	A"	3790	3424	0.29
21	A"	3245	2932	177.21
22	A"	3229	2917	3.41
23	A"	3189	2881	13.01
24	A"	1629	1472	5.61
25	A"	1505	1360	0.25
26	A"	1429	1291	0.62
27	A"	1344	1214	0.08
28	A"	1105	998	0.37
29	A"	919	830	1.29
30	A"	788	712	0.44
31	A"	290	262	51.29
32	A"	240	217	7.87
33	A"	135	122	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.437	1.294	0.000
C2	0.000	0.750	0.000
C3	-0.054	-0.787	0.000
N4	-1.396	-1.374	0.000
H5	1.446	2.382	0.000
H6	1.984	0.959	0.879
H7	1.984	0.959	-0.879
H8	-0.533	1.126	0.874
H9	-0.533	1.126	-0.874
H10	0.475	-1.169	-0.871
H11	0.475	-1.169	0.871
H12	-1.911	-1.067	-0.805
H13	-1.911	-1.067	0.805

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5364	2.5600	3.8921	1.0874	1.0883	1.0883	2.1617	2.1617	2.7846	2.7846	4.1747	4.1747
C2	1.5364		1.5380	2.5421	2.1802	2.1802	2.1802	1.0905	1.0905	2.1605	2.1605	2.7566	2.7566
C3	2.5600	1.5380		1.4654	3.5057	2.8238	2.8238	2.1572	2.1572	1.0882	1.0882	2.0434	2.0434
N4	3.8921	2.5421	1.4654		4.7102	4.2005	4.2005	2.7857	2.7857	2.0740	2.0740	1.0041	1.0041
H5	1.0874	2.1802	3.5057	4.7102		1.7568	1.7568	2.5015	2.5015	3.7831	3.7831	4.8791	4.8791
H6	1.0883	2.1802	2.8238	4.2005	1.7568		1.7573	2.5231	3.0720	3.1416	2.6093	4.7021	4.3908
H7	1.0883	2.1802	2.8238	4.2005	1.7568	1.7573		3.0720	2.5231	2.6093	3.1416	4.3908	4.7021
H8	2.1617	1.0905	2.1572	2.7857	2.5015	2.5231	3.0720		1.7475	3.0544	2.5069	3.0861	2.5902
H9	2.1617	1.0905	2.1572	2.7857	2.5015	3.0720	2.5231	1.7475		2.5069	3.0544	2.5902	3.0861
H10	2.7846	2.1605	1.0882	2.0740	3.7831	3.1416	2.6093	3.0544	2.5069		1.7422	2.3886	2.9175
H11	2.7846	2.1605	1.0882	2.0740	3.7831	2.6093	3.1416	2.5069	3.0544	1.7422		2.9175	2.3886
H12	4.1747	2.7566	2.0434	1.0041	4.8791	4.7021	4.3908	3.0861	2.5902	2.3886	2.9175		1.6108
H13	4.1747	2.7566	2.0434	1.0041	4.8791	4.3908	4.7021	2.5902	3.0861	2.9175	2.3886	1.6108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.754	C1	C2	H8	109.578
C1	C2	H9	109.578	C2	C1	H5	111.238
C2	C1	H6	111.176	C2	C1	H7	111.176
C2	C3	N4	115.628	C2	C3	H10	109.518
C2	C3	H11	109.518	C3	C2	H8	109.122
C3	C2	H9	109.122	C3	N4	H12	110.277
C3	N4	H13	110.277	N4	C3	H10	107.703
N4	C3	H11	107.703	H5	C1	H6	107.698
H5	C1	H7	107.698	H6	C1	H7	107.679
H8	C2	H9	106.490	H10	C3	H11	106.359
H12	N4	H13	106.659

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

using model chemistry: HF/CEP-121G*

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	-0.512
2	C	-0.228
3	C	-0.181
4	N	-0.729
5	H	0.170
6	H	0.152
7	H	0.152
8	H	0.129
9	H	0.129
10	H	0.147
11	H	0.147
12	H	0.312
13	H	0.312

	x	y	z	Total
	-0.154	1.578	0.000	1.586
CHELPG
AIM
ESP

	x	y	z
x	6.524	0.439	0.000
y	0.439	6.119	0.000
z	0.000	0.000	5.892

<r²>	95.902
(<r²>)^1/2	9.793

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

using model chemistry: HF/CEP-121G*

States and conformations

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