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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: mPW1PW91/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-135.178748
Energy at 298.15K-135.186903
Nuclear repulsion energy84.516189
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/cc-pVTZ
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' 3573 3427 0.28      
2 A' 3121 2994 33.04      
3 A' 3069 2944 50.51      
4 A' 2955 2835 148.88      
5 A' 1519 1457 2.77      
6 A' 1495 1434 11.93      
7 A' 1469 1409 1.11      
8 A' 1273 1221 0.02      
9 A' 1190 1142 7.91      
10 A' 962 923 4.95      
11 A' 774 743 111.06      
12 A' 378 362 5.99      
13 A' 258 247 2.40      
14 A" 3120 2993 24.28      
15 A" 3070 2945 22.12      
16 A" 2952 2831 48.81      
17 A" 1522 1460 13.99      
18 A" 1488 1428 2.37      
19 A" 1477 1417 6.12      
20 A" 1440 1382 1.48      
21 A" 1198 1149 31.96      
22 A" 1106 1061 0.37      
23 A" 1037 994 7.79      
24 A" 232 222 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 20338.3 cm-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 19508.5 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/cc-pVTZ
ABC
1.16800 0.31397 0.27723

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.579 0.000
H2 -0.774 1.195 0.000
C3 0.027 -0.220 1.205
C4 0.027 -0.220 -1.205
H5 -0.796 -0.950 1.261
H6 -0.796 -0.950 -1.261
H7 0.962 -0.779 1.271
H8 0.962 -0.779 -1.271
H9 -0.031 0.427 2.080
H10 -0.031 0.427 -2.080

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.00951.44591.44592.14602.14602.08222.08222.08652.0865
H21.00952.02332.02332.48812.48812.91962.91962.33842.3384
C31.44592.02332.41001.10152.69991.09192.70551.08983.3488
C41.44592.02332.41002.69991.10152.70551.09193.34881.0898
H52.14602.48811.10152.69992.52131.76703.08751.77583.6936
H62.14602.48812.69991.10152.52133.08751.76703.69361.7758
H72.08222.91961.09192.70551.76703.08752.54261.75923.6977
H82.08222.91962.70551.09193.08751.76702.54263.69771.7592
H92.08652.33841.08983.34881.77583.69361.75923.69774.1604
H102.08652.33843.34881.08983.69361.77583.69771.75924.1604

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.110 N1 C3 H7 109.470
N1 C3 H9 109.950 N1 C4 H6 114.110
N1 C4 H8 109.470 N1 C4 H10 109.950
H2 N1 C3 109.697 H2 N1 C4 109.697
C3 N1 C4 112.898 H5 C3 H7 107.334
H5 C3 H9 108.264 H6 C4 H8 107.334
H6 C4 H10 108.264 H7 C3 H9 107.478
H8 C4 H10 107.478
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.202      
2 H 0.103      
3 C -0.157      
4 C -0.157      
5 H 0.043      
6 H 0.043      
7 H 0.081      
8 H 0.081      
9 H 0.082      
10 H 0.082      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.865 -0.279 0.000 0.909
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.746 -2.053 0.000
y -2.053 -21.193 0.000
z 0.000 0.000 -19.747
Traceless
 xyz
x -0.276 -2.053 0.000
y -2.053 -0.947 0.000
z 0.000 0.000 1.223
Polar
3z2-r22.446
x2-y20.447
xy-2.053
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.719 -0.028 0.000
y -0.028 4.976 0.000
z 0.000 0.000 5.868


<r2> (average value of r2) Å2
<r2> 56.805
(<r2>)1/2 7.537