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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: mPW1PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-311G*
 hartrees
Energy at 0K-135.153921
Energy at 298.15K-135.162123
Nuclear repulsion energy84.436275
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 mPW1PW91/6-311G*
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' 3566 3403 0.76      
2 A' 3129 2987 45.85      
3 A' 3080 2939 61.14      
4 A' 2956 2821 176.70      
5 A' 1540 1470 3.38      
6 A' 1517 1448 14.58      
7 A' 1488 1420 1.99      
8 A' 1286 1227 0.20      
9 A' 1201 1147 7.98      
10 A' 969 925 4.56      
11 A' 798 762 128.97      
12 A' 387 369 6.31      
13 A' 273 260 3.10      
14 A" 3129 2986 29.36      
15 A" 3080 2939 29.39      
16 A" 2950 2815 53.70      
17 A" 1545 1475 15.23      
18 A" 1510 1441 3.73      
19 A" 1497 1429 7.95      
20 A" 1459 1392 0.40      
21 A" 1207 1152 30.92      
22 A" 1115 1064 0.42      
23 A" 1049 1001 8.94      
24 A" 242 231 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 20485.2 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 19551.0 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 mPW1PW91/6-311G*
ABC
1.16231 0.31393 0.27714

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.582 0.000
H2 -0.784 1.188 0.000
C3 0.027 -0.221 1.204
C4 0.027 -0.221 -1.204
H5 -0.801 -0.949 1.265
H6 -0.801 -0.949 -1.265
H7 0.962 -0.783 1.267
H8 0.962 -0.783 -1.267
H9 -0.023 0.427 2.082
H10 -0.023 0.427 -2.082

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01161.44731.44732.15142.15142.08402.08402.08812.0881
H21.01162.02242.02242.48322.48322.92162.92162.34322.3432
C31.44732.02242.40881.10392.70431.09332.70161.09173.3498
C41.44732.02242.40882.70431.10392.70161.09333.34981.0917
H52.15142.48321.10392.70432.53011.77053.08961.77933.7013
H62.15142.48322.70431.10392.53013.08961.77053.70131.7793
H72.08402.92161.09332.70161.77053.08962.53381.76033.6944
H82.08402.92162.70161.09333.08961.77052.53383.69441.7603
H92.08812.34321.09173.34981.77933.70131.76033.69444.1635
H102.08812.34323.34981.09173.70131.77933.69441.76034.1635

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.306 N1 C3 H7 109.436
N1 C3 H9 109.865 N1 C4 H6 114.306
N1 C4 H8 109.436 N1 C4 H10 109.865
H2 N1 C3 109.393 H2 N1 C4 109.393
C3 N1 C4 112.652 H5 C3 H7 107.373
H5 C3 H9 108.268 H6 C4 H8 107.373
H6 C4 H10 108.268 H7 C3 H9 107.342
H8 C4 H10 107.342
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.518      
2 H 0.308      
3 C -0.527      
4 C -0.527      
5 H 0.188      
6 H 0.188      
7 H 0.225      
8 H 0.225      
9 H 0.221      
10 H 0.221      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.990 -0.350 0.000 1.050
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.753 -2.194 0.000
y -2.194 -21.267 0.000
z 0.000 0.000 -19.687
Traceless
 xyz
x -0.276 -2.194 0.000
y -2.194 -1.047 0.000
z 0.000 0.000 1.323
Polar
3z2-r22.646
x2-y20.514
xy-2.194
xz0.000
yz0.000


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> 56.851
(<r2>)1/2 7.540