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All results from a given calculation for CH2CHF (Ethene, fluoro-)

using model chemistry: CISD/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 CISD/3-21G*
 hartrees
Energy at 0K-176.210069
Energy at 298.15K 
HF Energy-175.919483
Nuclear repulsion energy66.679285
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 CISD/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' 3325 3107 4.27      
2 A' 3274 3059 9.76      
3 A' 3234 3022 0.82      
4 A' 1772 1656 60.96      
5 A' 1524 1424 3.09      
6 A' 1414 1321 0.34      
7 A' 1216 1136 50.98      
8 A' 982 918 27.42      
9 A' 489 457 4.58      
10 A" 1034 966 26.21      
11 A" 972 909 72.90      
12 A" 753 703 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 9994.0 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 9338.4 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 CISD/3-21G*
ABC
2.17851 0.34219 0.29574

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.437 0.000
C2 1.204 -0.112 0.000
F3 -1.161 -0.309 0.000
H4 -0.190 1.501 0.000
H5 1.337 -1.185 0.000
H6 2.085 0.514 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.32291.38081.08072.10222.0860
C21.32292.37322.13171.08121.0806
F31.38082.37322.05482.64753.3488
H41.08072.13172.05483.08982.4796
H52.10221.08122.64753.08981.8557
H62.08601.08063.34882.47961.8557

picture of Ethene, fluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.627 C1 C2 H6 120.089
C2 C1 F3 122.733 C2 C1 H4 124.653
F3 C1 H4 112.614 H5 C2 H6 118.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability