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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: wB97X-D/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-135.157227
Energy at 298.15K-135.165436
HF Energy-135.157227
Nuclear repulsion energy84.276923
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 wB97X-D/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3575 3419 0.12      
2 A' 3121 2985 40.67      
3 A' 3069 2936 60.91      
4 A' 2948 2820 160.35      
5 A' 1526 1459 2.90      
6 A' 1501 1435 14.01      
7 A' 1475 1410 1.32      
8 A' 1277 1221 0.08      
9 A' 1195 1143 7.93      
10 A' 966 924 4.39      
11 A' 795 761 120.11      
12 A' 391 374 6.06      
13 A' 275 263 2.93      
14 A" 3120 2984 27.54      
15 A" 3070 2936 24.83      
16 A" 2945 2817 48.26      
17 A" 1531 1464 15.29      
18 A" 1497 1432 1.99      
19 A" 1483 1418 7.74      
20 A" 1446 1383 0.31      
21 A" 1206 1153 30.36      
22 A" 1110 1061 0.78      
23 A" 1046 1000 7.33      
24 A" 239 228 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 20401.7 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 19514.2 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 wB97X-D/6-311G**
ABC
1.15787 0.31263 0.27596

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.581 0.000
H2 -0.775 1.198 0.000
C3 0.026 -0.221 1.209
C4 0.026 -0.221 -1.209
H5 -0.806 -0.944 1.271
H6 -0.806 -0.944 -1.271
H7 0.960 -0.789 1.268
H8 0.960 -0.789 -1.268
H9 -0.017 0.431 2.085
H10 -0.017 0.431 -2.085

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01141.45101.45102.15282.15282.08732.08732.09072.0907
H21.01142.02962.02962.49142.49142.92702.92702.34712.3471
C31.45102.02962.41861.10452.71461.09442.70801.09253.3583
C41.45102.02962.41862.71461.10452.70801.09443.35831.0925
H52.15282.49141.10452.71462.54261.77343.09761.78163.7116
H62.15282.49142.71461.10452.54263.09761.77343.71161.7816
H72.08732.92701.09442.70801.77343.09762.53691.76343.6997
H82.08732.92702.70801.09443.09761.77342.53693.69971.7634
H92.09072.34711.09253.35831.78163.71161.76343.69974.1696
H102.09072.34713.35831.09253.71161.78163.69971.76344.1696

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.109 N1 C3 H7 109.371
N1 C3 H9 109.761 N1 C4 H6 114.109
N1 C4 H8 109.371 N1 C4 H10 109.761
H2 N1 C3 109.725 H2 N1 C4 109.725
C3 N1 C4 112.899 H5 C3 H7 107.509
H5 C3 H9 108.381 H6 C4 H8 107.509
H6 C4 H10 108.381 H7 C3 H9 107.485
H8 C4 H10 107.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.401      
2 H 0.193      
3 C -0.217      
4 C -0.217      
5 H 0.085      
6 H 0.085      
7 H 0.117      
8 H 0.117      
9 H 0.118      
10 H 0.118      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.951 -0.376 0.000 1.023
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.725 -2.111 0.000
y -2.111 -21.221 0.000
z 0.000 0.000 -19.568
Traceless
 xyz
x -0.331 -2.111 0.000
y -2.111 -1.075 0.000
z 0.000 0.000 1.405
Polar
3z2-r22.811
x2-y20.496
xy-2.111
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.395 -0.076 0.000
y -0.076 4.611 0.000
z 0.000 0.000 5.384


<r2> (average value of r2) Å2
<r2> 56.971
(<r2>)1/2 7.548