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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: BLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-134.338603
Energy at 298.15K-134.346692
Nuclear repulsion energy82.495854
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 BLYP/3-21G
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' 3279 3261 8.34      
2 A' 3031 3014 38.60      
3 A' 2985 2969 49.45      
4 A' 2837 2821 182.67      
5 A' 1554 1545 0.61      
6 A' 1520 1512 11.64      
7 A' 1468 1460 0.57      
8 A' 1241 1235 2.01      
9 A' 1152 1146 0.47      
10 A' 912 907 4.35      
11 A' 684 680 122.78      
12 A' 368 366 11.04      
13 A' 253 252 3.49      
14 A" 3030 3013 24.62      
15 A" 2983 2967 27.92      
16 A" 2826 2810 49.01      
17 A" 1545 1537 8.47      
18 A" 1510 1501 13.74      
19 A" 1475 1467 0.74      
20 A" 1441 1433 3.27      
21 A" 1100 1094 24.45      
22 A" 1065 1059 0.88      
23 A" 1009 1004 17.60      
24 A" 258 257 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 19762.0 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 19653.3 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 BLYP/3-21G
ABC
1.10563 0.29868 0.26284

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.600 0.000
H2 -0.796 1.231 0.000
C3 0.026 -0.231 1.239
C4 0.026 -0.231 -1.239
H5 -0.805 -0.972 1.306
H6 -0.805 -0.972 -1.306
H7 0.976 -0.791 1.286
H8 0.976 -0.791 -1.286
H9 -0.025 0.433 2.117
H10 -0.025 0.433 -2.117

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.03631.49241.49242.20722.20722.11942.11942.12432.1243
H21.03632.08562.08562.56132.56132.98032.98032.39042.3904
C31.49242.08562.47851.11622.77841.10332.75561.10193.4218
C41.49242.08562.47852.77841.11622.75561.10333.42181.1019
H52.20722.56131.11622.77842.61191.79093.15061.80083.7818
H62.20722.56132.77841.11622.61193.15061.79093.78181.8008
H72.11942.98031.10332.75561.79093.15062.57251.78583.7525
H82.11942.98032.75561.10333.15061.79092.57253.75251.7858
H92.12432.39041.10193.42181.80083.78181.78583.75254.2342
H102.12432.39043.42181.10193.78181.80083.75251.78584.2342

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.814 N1 C3 H7 108.542
N1 C3 H9 109.006 N1 C4 H6 114.814
N1 C4 H8 108.542 N1 C4 H10 109.006
H2 N1 C3 109.814 H2 N1 C4 109.814
C3 N1 C4 112.270 H5 C3 H7 107.584
H5 C3 H9 108.552 H6 C4 H8 107.584
H6 C4 H10 108.552 H7 C3 H9 108.155
H8 C4 H10 108.155
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.505      
2 H 0.250      
3 C -0.384      
4 C -0.384      
5 H 0.143      
6 H 0.143      
7 H 0.187      
8 H 0.187      
9 H 0.181      
10 H 0.181      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.974 -0.391 0.000 1.050
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.808 -2.182 0.000
y -2.182 -21.100 0.000
z 0.000 0.000 -19.321
Traceless
 xyz
x -0.598 -2.182 0.000
y -2.182 -1.035 0.000
z 0.000 0.000 1.633
Polar
3z2-r23.265
x2-y20.292
xy-2.182
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> 58.909
(<r2>)1/2 7.675