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	hartrees
Energy at 0K	-174.440845
Energy at 298.15K	-174.451280
HF Energy	-174.440845
Nuclear repulsion energy	131.201032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3508	3327	1.22
2	A'	3152	2989	33.58
3	A'	3071	2912	48.30
4	A'	3064	2906	39.26
5	A'	3048	2891	18.61
6	A'	1712	1623	24.35
7	A'	1542	1462	5.28
8	A'	1527	1448	0.99
9	A'	1516	1438	0.26
10	A'	1440	1366	2.96
11	A'	1427	1353	6.45
12	A'	1345	1275	8.99
13	A'	1166	1105	3.59
14	A'	1121	1063	15.49
15	A'	1063	1008	1.16
16	A'	938	890	140.19
17	A'	866	821	83.80
18	A'	449	426	3.51
19	A'	264	250	4.14
20	A"	3598	3412	0.16
21	A"	3144	2982	55.79
22	A"	3112	2952	42.02
23	A"	3081	2922	4.05
24	A"	1533	1454	7.92
25	A"	1415	1341	0.39
26	A"	1344	1275	0.46
27	A"	1261	1196	0.02
28	A"	1049	995	0.01
29	A"	870	825	1.72
30	A"	752	713	3.17
31	A"	309	293	52.35
32	A"	228	217	5.66
33	A"	133	126	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.425	1.292	0.000
C2	0.000	0.748	0.000
C3	-0.055	-0.781	0.000
N4	-1.384	-1.379	0.000
H5	1.438	2.385	0.000
H6	1.977	0.953	0.883
H7	1.977	0.953	-0.883
H8	-0.541	1.125	0.878
H9	-0.541	1.125	-0.878
H10	0.484	-1.164	-0.875
H11	0.484	-1.164	0.875
H12	-1.903	-1.055	-0.811
H13	-1.903	-1.055	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5248	2.5467	3.8755	1.0939	1.0953	1.0953	2.1598	2.1598	2.7712	2.7712	4.1522	4.1522
C2	1.5248		1.5300	2.5376	2.1793	2.1748	2.1748	1.0984	1.0984	2.1576	2.1576	2.7444	2.7444
C3	2.5467	1.5300		1.4570	3.5009	2.8134	2.8134	2.1541	2.1541	1.0971	1.0971	2.0369	2.0369
N4	3.8755	2.5376	1.4570		4.7048	4.1847	4.1847	2.7840	2.7840	2.0740	2.0740	1.0164	1.0164
H5	1.0939	2.1793	3.5009	4.7048		1.7671	1.7671	2.5058	2.5058	3.7780	3.7780	4.8642	4.8642
H6	1.0953	2.1748	2.8134	4.1847	1.7671		1.7661	2.5243	3.0780	3.1306	2.5901	4.6860	4.3696
H7	1.0953	2.1748	2.8134	4.1847	1.7671	1.7661		3.0780	2.5243	2.5901	3.1306	4.3696	4.6860
H8	2.1598	1.0984	2.1541	2.7840	2.5058	2.5243	3.0780		1.7566	3.0602	2.5078	3.0758	2.5712
H9	2.1598	1.0984	2.1541	2.7840	2.5058	3.0780	2.5243	1.7566		2.5078	3.0602	2.5712	3.0758
H10	2.7712	2.1576	1.0971	2.0740	3.7780	3.1306	2.5901	3.0602	2.5078		1.7508	2.3909	2.9251
H11	2.7712	2.1576	1.0971	2.0740	3.7780	2.5901	3.1306	2.5078	3.0602	1.7508		2.9251	2.3909
H12	4.1522	2.7444	2.0369	1.0164	4.8642	4.6860	4.3696	3.0758	2.5712	2.3909	2.9251		1.6221
H13	4.1522	2.7444	2.0369	1.0164	4.8642	4.3696	4.6860	2.5712	3.0758	2.9251	2.3909	1.6221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.954	C1	C2	H8	109.770
C1	C2	H9	109.770	C2	C1	H5	111.594
C2	C1	H6	111.151	C2	C1	H7	111.151
C2	C3	N4	116.305	C2	C3	H10	109.322
C2	C3	H11	109.322	C3	C2	H8	108.968
C3	C2	H9	108.968	C3	N4	H12	109.595
C3	N4	H13	109.595	N4	C3	H10	107.758
N4	C3	H11	107.758	H5	C1	H6	107.644
H5	C1	H7	107.644	H6	C1	H7	107.460
H8	C2	H9	106.178	H10	C3	H11	105.867
H12	N4	H13	105.880

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

using model chemistry: mPW1PW91/6-31G*

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	-0.522
2	C	-0.326
3	C	-0.192
4	N	-0.744
5	H	0.173
6	H	0.171
7	H	0.171
8	H	0.155
9	H	0.155
10	H	0.168
11	H	0.168
12	H	0.311
13	H	0.311

	x	y	z	Total
	-0.220	1.498	0.000	1.514
CHELPG
AIM
ESP

	x	y	z
x	6.341	0.534	0.000
y	0.534	5.798	0.000
z	0.000	0.000	5.621

<r²>	112.360
(<r²>)^1/2	10.600

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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