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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B2PLYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP/6-31G(2df,p)
 hartrees
Energy at 0K-135.034230
Energy at 298.15K-135.042427
HF Energy-134.860241
Nuclear repulsion energy84.213981
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 B2PLYP/6-31G(2df,p)
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' 3556 3396 0.16      
2 A' 3143 3001 32.12      
3 A' 3092 2953 48.66      
4 A' 2980 2846 119.60      
5 A' 1538 1469 1.07      
6 A' 1517 1448 9.27      
7 A' 1487 1420 0.41      
8 A' 1286 1228 0.24      
9 A' 1206 1152 7.91      
10 A' 961 918 1.39      
11 A' 797 761 107.82      
12 A' 386 369 5.43      
13 A' 272 260 2.19      
14 A" 3142 3001 22.27      
15 A" 3092 2953 21.12      
16 A" 2976 2842 40.92      
17 A" 1535 1466 9.61      
18 A" 1504 1436 4.11      
19 A" 1491 1424 4.85      
20 A" 1457 1392 3.51      
21 A" 1189 1135 29.54      
22 A" 1113 1063 0.12      
23 A" 1045 998 8.55      
24 A" 241 230 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 20503.2 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 19580.5 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 B2PLYP/6-31G(2df,p)
ABC
1.15131 0.31260 0.27562

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.583 0.000
H2 -0.780 1.194 0.000
C3 0.027 -0.222 1.210
C4 0.027 -0.222 -1.210
H5 -0.800 -0.949 1.272
H6 -0.800 -0.949 -1.272
H7 0.962 -0.785 1.269
H8 0.962 -0.785 -1.269
H9 -0.024 0.428 2.085
H10 -0.024 0.428 -2.085

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01161.45311.45312.15642.15642.08752.08752.09182.0918
H21.01162.02922.02922.49202.49202.92592.92592.34662.3466
C31.45312.02922.41941.10312.71501.09382.70821.09193.3591
C41.45312.02922.41942.71501.10312.70821.09383.35911.0919
H52.15642.49201.10312.71502.54371.77013.09631.77833.7111
H62.15642.49202.71501.10312.54373.09631.77013.71111.7783
H72.08752.92591.09382.70821.77013.09632.53701.76443.7007
H82.08752.92592.70821.09383.09631.77012.53703.70071.7644
H92.09182.34661.09193.35911.77833.71111.76443.70074.1709
H102.09182.34663.35911.09193.71111.77833.70071.76444.1709

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.349 N1 C3 H7 109.282
N1 C3 H9 109.746 N1 C4 H6 114.349
N1 C4 H8 109.282 N1 C4 H10 109.746
H2 N1 C3 109.530 H2 N1 C4 109.530
C3 N1 C4 112.714 H5 C3 H7 107.362
H5 C3 H9 108.222 H6 C4 H8 107.362
H6 C4 H10 108.222 H7 C3 H9 107.655
H8 C4 H10 107.655
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.305      
2 H 0.229      
3 C -0.315      
4 C -0.315      
5 H 0.098      
6 H 0.098      
7 H 0.129      
8 H 0.129      
9 H 0.126      
10 H 0.126      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.890 -0.342 0.000 0.954
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.525 -1.980 0.000
y -1.980 -21.074 0.000
z 0.000 0.000 -19.686
Traceless
 xyz
x -0.145 -1.980 0.000
y -1.980 -0.969 0.000
z 0.000 0.000 1.114
Polar
3z2-r22.227
x2-y20.549
xy-1.980
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.165 -0.129 0.000
y -0.129 4.377 0.000
z 0.000 0.000 5.229


<r2> (average value of r2) Å2
<r2> 56.952
(<r2>)1/2 7.547