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

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-177.543141
Energy at 298.15K 
HF Energy-176.956277
Nuclear repulsion energy67.516076
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/aug-cc-pVTZ
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' 3321 3164 0.30 34.58 0.70 0.82
2 A' 3253 3100 4.35 111.70 0.19 0.32
3 A' 3211 3060 1.71 66.15 0.09 0.16
4 A' 1703 1623 105.20 30.04 0.02 0.04
5 A' 1417 1351 5.95 4.30 0.29 0.45
6 A' 1337 1274 2.17 14.19 0.36 0.53
7 A' 1176 1121 95.68 2.31 0.18 0.30
8 A' 941 896 38.30 4.34 0.28 0.44
9 A' 481 458 4.16 1.30 0.52 0.68
10 A" 965 920 38.53 0.53 0.75 0.86
11 A" 873 832 41.27 3.06 0.75 0.86
12 A" 733 698 3.70 0.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9705.0 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 9247.9 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/aug-cc-pVTZ
ABC
2.17622 0.35420 0.30462

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.436 0.000
C2 1.187 -0.151 0.000
F3 -1.144 -0.273 0.000
H4 -0.180 1.501 0.000
H5 1.283 -1.225 0.000
H6 2.069 0.469 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 H4 H5 H6
C11.32441.34561.08002.09872.0691
C21.32442.33482.14401.07851.0777
F31.34562.33482.01842.60743.2975
H41.08002.14402.01843.09352.4740
H52.09871.07852.60743.09351.8677
H62.06911.07773.29752.47401.8677

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 121.372 C1 C2 H6 118.586
C2 C1 F3 121.953 C2 C1 H4 125.874
F3 C1 H4 112.173 H5 C2 H6 120.042
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability