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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-135.119011
Energy at 298.15K-135.127156
HF Energy-135.119011
Nuclear repulsion energy83.799003
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 B97D3/6-311G**
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' 3450 3401 1.10      
2 A' 3041 2997 49.09      
3 A' 2989 2946 65.15      
4 A' 2852 2812 209.83      
5 A' 1491 1470 1.43      
6 A' 1465 1444 10.01      
7 A' 1442 1421 1.02      
8 A' 1245 1227 0.18      
9 A' 1161 1145 6.38      
10 A' 928 914 0.57      
11 A' 773 762 117.93      
12 A' 381 376 5.32      
13 A' 268 264 2.70      
14 A" 3040 2996 35.30      
15 A" 2989 2946 32.72      
16 A" 2844 2803 60.28      
17 A" 1492 1470 10.76      
18 A" 1459 1438 3.67      
19 A" 1445 1425 6.66      
20 A" 1413 1393 3.53      
21 A" 1136 1120 32.72      
22 A" 1077 1061 0.03      
23 A" 1017 1002 9.52      
24 A" 240 236 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 19818.1 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 19534.7 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 B97D3/6-311G**
ABC
1.14291 0.30913 0.27284

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.589 0.000
H2 -0.801 1.181 0.000
C3 0.027 -0.223 1.214
C4 0.027 -0.223 -1.214
H5 -0.795 -0.968 1.267
H6 -0.795 -0.968 -1.267
H7 0.975 -0.776 1.281
H8 0.975 -0.776 -1.281
H9 -0.040 0.428 2.095
H10 -0.040 0.428 -2.095

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01791.46101.46102.16972.16972.09842.09842.10212.1021
H21.01792.03272.03272.49482.49482.93682.93682.35272.3527
C31.46102.03272.42881.11102.71861.09902.72591.09703.3733
C41.46102.03272.42882.71861.11102.72591.09903.37331.0970
H52.16972.49481.11102.71862.53471.78023.10851.79003.7180
H62.16972.49482.71861.11102.53473.10851.78023.71801.7900
H72.09842.93681.09902.72591.78023.10852.56201.77243.7250
H82.09842.93682.72591.09903.10851.78022.56203.72501.7724
H92.10212.35271.09703.37331.79003.71801.77243.72504.1897
H102.10212.35273.37331.09703.71801.79003.72501.77244.1897

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 114.491 N1 C3 H7 109.365
N1 C3 H9 109.748 N1 C4 H6 114.491
N1 C4 H8 109.365 N1 C4 H10 109.748
H2 N1 C3 109.594 H2 N1 C4 109.594
C3 N1 C4 113.078 H5 C3 H7 107.299
H5 C3 H9 108.207 H6 C4 H8 107.299
H6 C4 H10 108.207 H7 C3 H9 107.483
H8 C4 H10 107.483
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.377      
2 H 0.187      
3 C -0.201      
4 C -0.201      
5 H 0.076      
6 H 0.076      
7 H 0.110      
8 H 0.110      
9 H 0.109      
10 H 0.109      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.899 -0.322 0.000 0.955
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.846 -2.104 0.000
y -2.104 -21.406 0.000
z 0.000 0.000 -19.803
Traceless
 xyz
x -0.242 -2.104 0.000
y -2.104 -1.081 0.000
z 0.000 0.000 1.323
Polar
3z2-r22.647
x2-y20.560
xy-2.104
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.550 -0.042 0.000
y -0.042 4.823 0.000
z 0.000 0.000 5.739


<r2> (average value of r2) Å2
<r2> 57.579
(<r2>)1/2 7.588