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All results from a given calculation for CH3CH2NH2 (Ethylamine)

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**
 hartrees
Energy at 0K-135.147303
Energy at 298.15K-135.155491
Nuclear repulsion energy82.897832
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 mPW1PW91/6-31G**
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' 3532 3360 0.95      
2 A' 3141 2989 40.44      
3 A' 3070 2921 38.67      
4 A' 3056 2908 21.91      
5 A' 1682 1600 22.13      
6 A' 1521 1447 2.32      
7 A' 1502 1429 0.01      
8 A' 1426 1357 9.97      
9 A' 1391 1324 12.67      
10 A' 1174 1117 9.69      
11 A' 1090 1037 28.67      
12 A' 908 864 34.54      
13 A' 876 833 156.67      
14 A' 404 384 6.42      
15 A" 3621 3445 0.02      
16 A" 3142 2989 56.35      
17 A" 3108 2957 7.88      
18 A" 1512 1438 7.35      
19 A" 1405 1337 0.00      
20 A" 1281 1219 0.00      
21 A" 1014 965 1.41      
22 A" 782 744 1.69      
23 A" 308 293 44.18      
24 A" 259 247 11.40      

Unscaled Zero Point Vibrational Energy (zpe) 20601.3 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 19602.2 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 mPW1PW91/6-31G**
ABC
1.07283 0.29295 0.26182

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -1.305 -0.077 0.000
C2 0.000 0.571 0.000
C3 1.209 -0.361 0.000
H4 2.150 0.198 0.000
H5 1.206 -1.008 0.884
H6 1.206 -1.008 -0.884
H7 0.045 1.230 -0.874
H8 0.045 1.230 0.874
H9 -1.385 -0.683 0.810
H10 -1.385 -0.683 -0.810

Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6 H7 H8 H9 H10
N11.45682.52983.46532.82002.82002.07192.07191.01491.0149
C21.45681.52672.18172.17442.17441.09541.09542.03612.0361
C32.52981.52671.09441.09491.09492.15692.15692.73612.7361
H43.46532.18171.09441.76761.76762.50202.50203.73133.7313
H52.82002.17441.09491.76761.76753.07352.52142.61223.1125
H62.82002.17441.09491.76761.76752.52143.07353.11252.6122
H72.07191.09542.15692.50203.07352.52141.74752.92202.3888
H82.07191.09542.15692.50202.52143.07351.74752.38882.9220
H91.01492.03612.73613.73132.61223.11252.92202.38881.6205
H101.01492.03612.73613.73133.11252.61222.38882.92201.6205

picture of Ethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 C3 115.953 N1 C2 H7 107.698
N1 C2 H8 107.698 C2 N1 H9 109.631
C2 N1 H10 109.631 C2 C3 H4 111.620
C2 C3 H5 111.012 C2 C3 H6 111.012
C3 C2 H7 109.593 C3 C2 H8 109.593
H4 C3 H5 107.688 H4 C3 H6 107.688
H5 C3 H6 107.641 H7 C2 H8 105.811
H9 N1 H10 105.943
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.627      
2 C -0.123      
3 C -0.402      
4 H 0.129      
5 H 0.125      
6 H 0.125      
7 H 0.135      
8 H 0.135      
9 H 0.252      
10 H 0.252      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.955 -1.055 0.000 1.423
CHELPG        
AIM        
ESP        


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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 58.243
(<r2>)1/2 7.632

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-135.147911
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 mPW1PW91/6-31G**
Rotational Constants (cm-1) from geometry optimized at mPW1PW91/6-31G**
ABC
1.07283 0.29295 0.26182

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability