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	hartrees
Energy at 0K	-174.437905
Energy at 298.15K	-174.448313
HF Energy	-174.437905
Nuclear repulsion energy	131.018854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3361	1.20
2	A'	3132	3001	33.08
3	A'	3048	2921	42.92
4	A'	3039	2912	51.50
5	A'	3026	2900	12.65
6	A'	1671	1602	22.03
7	A'	1517	1454	4.52
8	A'	1502	1440	0.82
9	A'	1492	1429	0.19
10	A'	1417	1358	2.47
11	A'	1406	1348	5.93
12	A'	1326	1271	8.71
13	A'	1150	1102	2.96
14	A'	1106	1060	14.67
15	A'	1049	1005	0.78
16	A'	919	881	113.92
17	A'	847	812	106.50
18	A'	446	428	3.40
19	A'	262	251	3.96
20	A"	3595	3446	0.12
21	A"	3124	2994	53.06
22	A"	3088	2959	45.43
23	A"	3060	2933	2.11
24	A"	1508	1445	7.15
25	A"	1394	1336	0.34
26	A"	1326	1271	0.45
27	A"	1244	1192	0.02
28	A"	1036	993	0.00
29	A"	861	825	1.59
30	A"	745	714	3.28
31	A"	306	293	49.08
32	A"	227	217	5.52
33	A"	133	127	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.425	1.297	0.000
C2	0.000	0.749	0.000
C3	-0.055	-0.783	0.000
N4	-1.385	-1.384	0.000
H5	1.436	2.391	0.000
H6	1.979	0.960	0.883
H7	1.979	0.960	-0.883
H8	-0.543	1.125	0.878
H9	-0.543	1.125	-0.878
H10	0.487	-1.164	-0.876
H11	0.487	-1.164	0.876
H12	-1.905	-1.061	-0.811
H13	-1.905	-1.061	0.811

	C1	C2	C3	N4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5268	2.5528	3.8831	1.0944	1.0959	1.0959	2.1620	2.1620	2.7755	2.7755	4.1603	4.1603
C2	1.5268		1.5326	2.5422	2.1818	2.1779	2.1779	1.0992	1.0992	2.1594	2.1594	2.7499	2.7499
C3	2.5528	1.5326		1.4589	3.5070	2.8210	2.8210	2.1566	2.1566	1.0982	1.0982	2.0394	2.0394
N4	3.8831	2.5422	1.4589		4.7122	4.1940	4.1940	2.7880	2.7880	2.0782	2.0782	1.0167	1.0167
H5	1.0944	2.1818	3.5070	4.7122		1.7674	1.7674	2.5082	2.5082	3.7827	3.7827	4.8722	4.8722
H6	1.0959	2.1779	2.8210	4.1940	1.7674		1.7665	2.5279	3.0812	3.1358	2.5961	4.6955	4.3796
H7	1.0959	2.1779	2.8210	4.1940	1.7674	1.7665		3.0812	2.5279	2.5961	3.1358	4.3796	4.6955
H8	2.1620	1.0992	2.1566	2.7880	2.5082	2.5279	3.0812		1.7568	3.0626	2.5106	3.0805	2.5764
H9	2.1620	1.0992	2.1566	2.7880	2.5082	3.0812	2.5279	1.7568		2.5106	3.0626	2.5764	3.0805
H10	2.7755	2.1594	1.0982	2.0782	3.7827	3.1358	2.5961	3.0626	2.5106		1.7511	2.3957	2.9294
H11	2.7755	2.1594	1.0982	2.0782	3.7827	2.5961	3.1358	2.5106	3.0626	1.7511		2.9294	2.3957
H12	4.1603	2.7499	2.0394	1.0167	4.8722	4.6955	4.3796	3.0805	2.5764	2.3957	2.9294		1.6229
H13	4.1603	2.7499	2.0394	1.0167	4.8722	4.3796	4.6955	2.5764	3.0805	2.9294	2.3957	1.6229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.106	C1	C2	H8	109.758
C1	C2	H9	109.758	C2	C1	H5	111.620
C2	C1	H6	111.213	C2	C1	H7	111.213
C2	C3	N4	116.363	C2	C3	H10	109.221
C2	C3	H11	109.221	C3	C2	H8	108.941
C3	C2	H9	108.941	C3	N4	H12	109.638
C3	N4	H13	109.638	N4	C3	H10	107.889
N4	C3	H11	107.889	H5	C1	H6	107.591
H5	C1	H7	107.591	H6	C1	H7	107.407
H8	C2	H9	106.091	H10	C3	H11	105.735
H12	N4	H13	105.894

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

using model chemistry: B3PW91/6-31G**

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	-0.391
2	C	-0.244
3	C	-0.106
4	N	-0.627
5	H	0.128
6	H	0.129
7	H	0.129
8	H	0.114
9	H	0.114
10	H	0.127
11	H	0.127
12	H	0.250
13	H	0.250

	x	y	z	Total
	-0.222	1.439	0.000	1.456
CHELPG
AIM
ESP

	x	y	z
x	6.504	0.559	0.000
y	0.559	5.956	0.000
z	0.000	0.000	5.745

<r²>	112.660
(<r²>)^1/2	10.614

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

using model chemistry: B3PW91/6-31G**

States and conformations

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