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

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-177.348393
Energy at 298.15K 
HF Energy-176.894372
Nuclear repulsion energy67.044025
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 MP2/cc-pVDZ
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' 3345 3186 0.81 42.45 0.72 0.84
2 A' 3262 3107 9.45 118.71 0.24 0.38
3 A' 3226 3073 1.20 55.52 0.15 0.26
4 A' 1727 1645 96.49 10.15 0.06 0.12
5 A' 1418 1351 5.70 2.52 0.58 0.74
6 A' 1336 1273 2.01 15.11 0.59 0.74
7 A' 1188 1132 89.93 1.62 0.18 0.30
8 A' 947 902 30.33 3.90 0.41 0.58
9 A' 478 455 4.58 1.45 0.65 0.79
10 A" 978 932 28.94 0.54 0.75 0.86
11 A" 860 819 45.78 1.34 0.75 0.86
12 A" 739 704 0.71 6.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9752.5 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 9289.2 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 MP2/cc-pVDZ
ABC
2.16290 0.34833 0.30002

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.433 0.000
C2 1.197 -0.165 0.000
F3 -1.156 -0.258 0.000
H4 -0.159 1.516 0.000
H5 1.283 -1.253 0.000
H6 2.097 0.452 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.33771.34661.09432.11872.0966
C21.33772.35432.15901.09221.0909
F31.34662.35432.03472.63353.3289
H41.09432.15902.03473.12182.4936
H52.11871.09222.63353.12181.8899
H62.09661.09093.32892.49361.8899

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 121.038 C1 C2 H6 119.033
C2 C1 F3 122.585 C2 C1 H4 124.885
F3 C1 H4 112.529 H5 C2 H6 119.930
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability