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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: PBE1PBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBE1PBE/6-31G*
 hartrees
Energy at 0K-134.992156
Energy at 298.15K-135.000360
HF Energy-134.992156
Nuclear repulsion energy84.359638
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 PBE1PBE/6-31G*
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' 3553 3376 0.36      
2 A' 3150 2993 35.28      
3 A' 3096 2942 53.43      
4 A' 2973 2825 145.36      
5 A' 1547 1470 1.52      
6 A' 1524 1449 11.58      
7 A' 1495 1420 1.71      
8 A' 1288 1224 0.19      
9 A' 1205 1145 6.61      
10 A' 979 931 3.71      
11 A' 804 764 129.23      
12 A' 387 368 6.51      
13 A' 276 262 2.93      
14 A" 3149 2993 24.63      
15 A" 3097 2943 23.96      
16 A" 2967 2819 47.98      
17 A" 1546 1469 13.80      
18 A" 1513 1438 4.09      
19 A" 1502 1427 8.39      
20 A" 1463 1391 0.93      
21 A" 1218 1158 31.41      
22 A" 1118 1062 0.77      
23 A" 1048 996 9.32      
24 A" 248 235 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 20572.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 19550.0 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 PBE1PBE/6-31G*
ABC
1.15580 0.31430 0.27730

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.584 0.000
H2 -0.791 1.186 0.000
C3 0.027 -0.221 1.203
C4 0.027 -0.221 -1.203
H5 -0.798 -0.958 1.262
H6 -0.798 -0.958 -1.262
H7 0.969 -0.780 1.265
H8 0.969 -0.780 -1.265
H9 -0.030 0.428 2.083
H10 -0.030 0.428 -2.083

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01541.44751.44752.15572.15572.08462.08462.08962.0896
H21.01542.02372.02372.48712.48712.92552.92552.34362.3436
C31.44752.02372.40631.10712.70131.09682.70011.09493.3502
C41.44752.02372.40632.70131.10712.70011.09683.35021.0949
H52.15572.48711.10712.70132.52321.77523.08771.78453.7008
H62.15572.48712.70131.10712.52323.08771.77523.70081.7845
H72.08462.92551.09682.70011.77523.08772.52971.76783.6965
H82.08462.92552.70011.09683.08771.77522.52973.69651.7678
H92.08962.34361.09493.35021.78453.70081.76783.69654.1661
H102.08962.34363.35021.09493.70081.78453.69651.76784.1661

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.441 N1 C3 H7 109.264
N1 C3 H9 109.781 N1 C4 H6 114.441
N1 C4 H8 109.264 N1 C4 H10 109.781
H2 N1 C3 109.246 H2 N1 C4 109.246
C3 N1 C4 112.449 H5 C3 H7 107.312
H5 C3 H9 108.272 H6 C4 H8 107.312
H6 C4 H10 108.272 H7 C3 H9 107.529
H8 C4 H10 107.529
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.555      
2 H 0.319      
3 C -0.375      
4 C -0.375      
5 H 0.141      
6 H 0.141      
7 H 0.177      
8 H 0.177      
9 H 0.176      
10 H 0.176      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.987 -0.370 0.000 1.054
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.542 -2.168 0.000
y -2.168 -21.035 0.000
z 0.000 0.000 -19.435
Traceless
 xyz
x -0.307 -2.168 0.000
y -2.168 -1.046 0.000
z 0.000 0.000 1.353
Polar
3z2-r22.706
x2-y20.493
xy-2.168
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.030 -0.128 0.000
y -0.128 4.243 0.000
z 0.000 0.000 4.996


<r2> (average value of r2) Å2
<r2> 56.718
(<r2>)1/2 7.531