return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H2ClF (1-chloro-1-fluoroethylene)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-636.386192
Energy at 298.15K-636.388495
HF Energy-635.790114
Nuclear repulsion energy148.918776
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 MP3/6-31+G**
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' 3398 3162 0.04      
2 A' 3289 3060 3.33      
3 A' 1768 1646 131.15      
4 A' 1456 1354 3.50      
5 A' 1243 1157 197.05      
6 A' 983 914 43.06      
7 A' 725 675 40.29      
8 A' 439 408 2.53      
9 A' 380 354 0.09      
10 A" 846 787 67.44      
11 A" 733 682 0.39      
12 A" 514 478 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 7887.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 7338.8 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 MP3/6-31+G**
ABC
0.35455 0.16824 0.11410

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
C2 -0.979 1.342 0.000
F3 1.296 0.811 0.000
Cl4 -0.179 -1.262 0.000
H5 -0.738 2.392 0.000
H6 -2.006 1.024 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.32631.34611.71782.08062.0877
C21.32632.33562.72361.07731.0755
F31.34612.33562.54402.57623.3089
Cl41.71782.72362.54403.69622.9265
H52.08061.07732.57623.69621.8650
H62.08771.07553.30892.92651.8650

picture of 1-chloro-1-fluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 119.552 C1 C2 H6 120.375
C2 C1 F3 121.846 C2 C1 Cl4 126.463
F3 C1 Cl4 111.690 H5 C2 H6 120.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability