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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: M06-2X/6-31G(2df,p)

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 M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-135.107248
Energy at 298.15K-135.115420
HF Energy-135.107248
Nuclear repulsion energy82.928545
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 M06-2X/6-31G(2df,p)
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' 3518 3350 0.03      
2 A' 3134 2985 32.45      
3 A' 3072 2926 33.06      
4 A' 3052 2907 16.77      
5 A' 1659 1580 20.78      
6 A' 1508 1437 1.28      
7 A' 1491 1420 0.00      
8 A' 1413 1346 9.91      
9 A' 1382 1316 12.33      
10 A' 1171 1115 8.84      
11 A' 1093 1041 28.05      
12 A' 906 863 27.77      
13 A' 880 838 134.96      
14 A' 405 386 5.62      
15 A" 3599 3428 0.46      
16 A" 3141 2991 47.80      
17 A" 3109 2961 5.88      
18 A" 1499 1428 6.42      
19 A" 1392 1326 0.02      
20 A" 1273 1213 0.04      
21 A" 1007 959 1.35      
22 A" 775 738 0.85      
23 A" 300 286 32.53      
24 A" 253 241 13.59      

Unscaled Zero Point Vibrational Energy (zpe) 20515.6 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 19539.0 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 M06-2X/6-31G(2df,p)
ABC
1.06323 0.29478 0.26273

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.303 -0.088 0.000
C2 0.000 0.575 0.000
C3 1.207 -0.354 0.000
H4 2.149 0.204 0.000
H5 1.202 -1.000 0.883
H6 1.202 -1.000 -0.883
H7 0.036 1.232 -0.875
H8 0.036 1.232 0.875
H9 -1.374 -0.687 0.814
H10 -1.374 -0.687 -0.814

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.46162.52353.46382.80822.80822.07372.07371.01311.0131
C21.46161.52292.18042.16932.16931.09451.09452.03562.0356
C32.52351.52291.09511.09441.09442.15642.15642.72672.7267
H43.46382.18041.09511.76841.76842.50662.50663.72413.7241
H52.80822.16931.09441.76841.76653.07112.51832.59623.1008
H62.80822.16931.09441.76841.76652.51833.07113.10082.5962
H72.07371.09452.15642.50663.07112.51831.74922.91952.3826
H82.07371.09452.15642.50662.51833.07111.74922.38262.9195
H91.01312.03562.72673.72412.59623.10082.91952.38261.6275
H101.01312.03562.72673.72413.10082.59622.38262.91951.6275

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.443 N1 C2 H7 107.567
N1 C2 H8 107.567 C2 N1 H9 109.344
C2 N1 H10 109.344 C2 C3 H4 111.753
C2 C3 H5 110.902 C2 C3 H6 110.902
C3 C2 H7 109.871 C3 C2 H8 109.871
H4 C3 H5 107.743 H4 C3 H6 107.743
H5 C3 H6 107.622 H7 C2 H8 106.080
H9 N1 H10 106.870
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.549      
2 C -0.142      
3 C -0.405      
4 H 0.128      
5 H 0.122      
6 H 0.122      
7 H 0.122      
8 H 0.122      
9 H 0.241      
10 H 0.241      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.890 -0.942 0.000 1.296
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.583 2.423 0.000
y 2.423 -20.035 0.000
z 0.000 0.000 -18.966
Traceless
 xyz
x -4.083 2.423 0.000
y 2.423 1.239 0.000
z 0.000 0.000 2.844
Polar
3z2-r25.687
x2-y2-3.548
xy2.423
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.885 0.208 0.000
y 0.208 4.483 0.000
z 0.000 0.000 4.488


<r2> (average value of r2) Å2
<r2> 58.131
(<r2>)1/2 7.624

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-135.106803
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 M06-2X/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at M06-2X/6-31G(2df,p)
ABC
1.06323 0.29478 0.26273

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability