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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: PBEPBE/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-135.029472
Energy at 298.15K-135.037550
HF Energy-135.029472
Nuclear repulsion energy83.876882
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 PBEPBE/Def2TZVPP
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' 3443 3401 0.01      
2 A' 3037 3000 29.98      
3 A' 2981 2945 47.01      
4 A' 2855 2820 163.49      
5 A' 1465 1448 2.37      
6 A' 1439 1421 11.59      
7 A' 1413 1396 1.02      
8 A' 1226 1211 0.04      
9 A' 1143 1129 5.92      
10 A' 929 918 3.15      
11 A' 748 739 113.21      
12 A' 369 364 5.88      
13 A' 254 251 2.40      
14 A" 3036 3000 24.36      
15 A" 2983 2947 22.16      
16 A" 2851 2817 54.07      
17 A" 1467 1449 11.65      
18 A" 1434 1416 3.41      
19 A" 1421 1404 5.64      
20 A" 1388 1371 1.46      
21 A" 1146 1132 29.41      
22 A" 1064 1051 0.67      
23 A" 1000 987 7.52      
24 A" 235 233 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 19661.5 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 19423.6 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 PBEPBE/Def2TZVPP
ABC
1.14653 0.30992 0.27352

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.026 0.581 0.000
H2 -0.773 1.212 0.000
C3 0.026 -0.222 1.216
C4 0.026 -0.222 -1.216
H5 -0.811 -0.948 1.284
H6 -0.811 -0.948 -1.284
H7 0.963 -0.795 1.275
H8 0.963 -0.795 -1.275
H9 -0.016 0.435 2.095
H10 -0.016 0.435 -2.095

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01851.45651.45652.16492.16492.09652.09652.10042.1004
H21.01852.04252.04252.51322.51322.94412.94412.35932.3593
C31.45652.04252.43131.11072.73451.10012.72211.09823.3753
C41.45652.04252.43132.73451.11072.72211.10013.37531.0982
H52.16492.51321.11072.73452.56811.78113.11781.78973.7367
H62.16492.51322.73451.11072.56813.11781.78113.73671.7897
H72.09652.94411.10012.72211.78113.11782.54991.77283.7184
H82.09652.94412.72211.10013.11781.78112.54993.71841.7728
H92.10042.35931.09823.37531.78973.73671.77283.71844.1898
H102.10042.35933.37531.09823.73671.78973.71841.77284.1898

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.309 N1 C3 H7 109.390
N1 C3 H9 109.814 N1 C4 H6 114.309
N1 C4 H8 109.390 N1 C4 H10 109.814
H2 N1 C3 109.969 H2 N1 C4 109.969
C3 N1 C4 113.156 H5 C3 H7 107.349
H5 C3 H9 108.238 H6 C4 H8 107.349
H6 C4 H10 108.238 H7 C3 H9 107.503
H8 C4 H10 107.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.240      
2 H 0.130      
3 C -0.183      
4 C -0.183      
5 H 0.065      
6 H 0.065      
7 H 0.085      
8 H 0.085      
9 H 0.088      
10 H 0.088      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.857 -0.252 0.000 0.894
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.135 -2.125 0.000
y -2.125 -21.678 0.000
z 0.000 0.000 -20.123
Traceless
 xyz
x -0.234 -2.125 0.000
y -2.125 -1.050 0.000
z 0.000 0.000 1.284
Polar
3z2-r22.568
x2-y20.544
xy-2.125
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.113 0.027 0.000
y 0.027 5.394 0.000
z 0.000 0.000 6.318


<r2> (average value of r2) Å2
<r2> 57.684
(<r2>)1/2 7.595