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All results from a given calculation for CD3F (methylfluoride-d3)

using model chemistry: B1B95/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B1B95/TZVP
 hartrees
Energy at 0K-139.747037
Energy at 298.15K-139.745047
HF Energy-139.747037
Nuclear repulsion energy37.456411
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 B1B95/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2188 2094 24.63      
2 A1 1169 1119 56.68      
3 A1 1017 973 56.13      
4 E 2337 2236 23.01      
5 E 2337 2236 23.01      
6 E 1081 1035 1.19      
7 E 1081 1035 1.19      
8 E 925 885 1.62      
9 E 925 885 1.62      

Unscaled Zero Point Vibrational Energy (zpe) 6529.7 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 6248.3 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 B1B95/TZVP
ABC
5.26502 0.86259 0.86259

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.630
F2 0.000 0.000 0.748
H3 0.000 1.029 -0.986
H4 0.891 -0.515 -0.986
H5 -0.891 -0.515 -0.986

Atom - Atom Distances (Å)
  C1 F2 H3 H4 H5
C11.37821.08901.08901.0890
F21.37822.01672.01672.0167
H31.08902.01671.78241.7824
H41.08902.01671.78241.7824
H51.08902.01671.78241.7824

picture of methylfluoride-d3 state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 D3 109.091 F2 C1 D4 109.091
F2 C1 D5 109.091 D3 C1 D4 109.849
D3 C1 D5 109.849 D4 C1 D5 109.849
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.075      
2 F -0.260      
3 H 0.112      
4 H 0.112      
5 H 0.112      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.975 1.975
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.802 0.000 0.000
y 0.000 -11.802 0.000
z 0.000 0.000 -12.497
Traceless
 xyz
x 0.348 0.000 0.000
y 0.000 0.348 0.000
z 0.000 0.000 -0.695
Polar
3z2-r2-1.391
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.091 0.000 0.000
y 0.000 2.091 0.000
z 0.000 0.000 2.100


<r2> (average value of r2) Å2
<r2> 21.030
(<r2>)1/2 4.586