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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: B3LYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
1 2 no C1 gauche 1A

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-134.429921
Energy at 298.15K-134.438047
Nuclear repulsion energy81.968580
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/3-21G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3384 3265 3.99      
2 A' 3104 2995 44.73      
3 A' 3055 2948 29.15      
4 A' 3037 2931 20.66      
5 A' 1724 1663 16.34      
6 A' 1566 1511 3.08      
7 A' 1545 1491 0.89      
8 A' 1454 1403 4.85      
9 A' 1402 1353 7.58      
10 A' 1157 1116 11.58      
11 A' 1027 991 5.60      
12 A' 885 854 25.16      
13 A' 720 695 238.49      
14 A' 393 379 7.89      
15 A" 3479 3357 2.41      
16 A" 3113 3004 59.65      
17 A" 3082 2974 0.67      
18 A" 1565 1510 8.33      
19 A" 1411 1362 0.16      
20 A" 1302 1257 0.00      
21 A" 1028 992 1.72      
22 A" 793 765 2.14      
23 A" 309 298 52.88      
24 A" 256 247 9.85      

Unscaled Zero Point Vibrational Energy (zpe) 20395.3 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 19679.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B3LYP/3-21G
ABC
1.04541 0.28579 0.25548

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.314 -0.101 0.000
C2 0.000 0.585 0.000
C3 1.231 -0.354 0.000
H4 2.167 0.218 0.000
H5 1.220 -0.997 0.889
H6 1.220 -0.997 -0.889
H7 0.035 1.235 -0.881
H8 0.035 1.235 0.881
H9 -1.431 -0.685 0.835
H10 -1.431 -0.685 -0.835

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.48282.55823.49612.83072.83072.09362.09361.02531.0253
C21.48281.54822.19792.18592.18591.09571.09572.08742.0874
C32.55821.54821.09661.09671.09672.17552.17552.80972.8097
H43.49612.19791.09661.77811.77812.52142.52143.80243.8024
H52.83072.18591.09671.77811.77743.08492.52662.66963.1773
H62.83072.18591.09671.77811.77742.52663.08493.17732.6696
H72.09361.09572.17552.52143.08492.52661.76252.96322.4160
H82.09361.09572.17552.52142.52663.08491.76252.41602.9632
H91.02532.08742.80973.80242.66963.17732.96322.41601.6702
H101.02532.08742.80973.80243.17732.66962.41602.96321.6702

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.111 N1 C2 H7 107.628
N1 C2 H8 107.628 C2 N1 H9 111.355
C2 N1 H10 111.355 C2 C3 H4 111.258
C2 C3 H5 110.298 C2 C3 H6 110.298
C3 C2 H7 109.543 C3 C2 H8 109.543
H4 C3 H5 108.322 H4 C3 H6 108.322
H5 C3 H6 108.255 H7 C2 H8 107.073
H9 N1 H10 109.066
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.646     -1.039
2 C -0.240     0.384
3 C -0.568     -0.391
4 H 0.182     0.071
5 H 0.180     0.099
6 H 0.180     0.099
7 H 0.199     0.004
8 H 0.199     0.004
9 H 0.257     0.385
10 H 0.257     0.385


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.907 -1.082 0.000 1.412
CHELPG        
AIM        
ESP 0.855 -1.108 0.000 1.400


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.622 -0.082 -0.090
y -0.082 4.052 -0.226
z -0.090 -0.226 3.617


<r2> (average value of r2) Å2
<r2> 59.407
(<r2>)1/2 7.708

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at B3LYP/3-21G
 hartrees
Energy at 0K-134.428710
Energy at 298.15K 
Nuclear repulsion energy 
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/3-21G
Rotational Constants (cm-1) from geometry optimized at B3LYP/3-21G
ABC
1.04541 0.28579 0.25548

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/3-21G

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability