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All results from a given calculation for CH3CFCl2 (1,1-Dichloro-1-fluoroethane)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-1096.772999
Energy at 298.15K-1096.777145
HF Energy-1095.989511
Nuclear repulsion energy298.462209
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/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 A' 3229 3061 1.68      
2 A' 3114 2952 1.82      
3 A' 1500 1422 3.50      
4 A' 1447 1372 16.79      
5 A' 1207 1144 98.13      
6 A' 1162 1102 75.16      
7 A' 958 908 84.67      
8 A' 607 575 22.49      
9 A' 443 420 3.73      
10 A' 386 366 1.11      
11 A' 267 253 0.12      
12 A" 3215 3048 2.96      
13 A" 1498 1420 0.93      
14 A" 1140 1081 102.84      
15 A" 784 744 160.00      
16 A" 410 389 0.30      
17 A" 308 292 0.67      
18 A" 285 270 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 10980.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 10408.1 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/TZVP
ABC
0.12822 0.08423 0.07214

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.017 0.333 0.000
C2 -1.159 1.271 0.000
F3 1.175 1.045 0.000
Cl4 0.017 -0.692 1.462
Cl5 0.017 -0.692 -1.462
H6 -2.086 0.706 0.000
H7 -1.111 1.894 0.891
H8 -1.111 1.894 -0.891

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 Cl5 H6 H7 H8
C11.50431.35891.78601.78602.13592.12172.1217
C21.50432.34452.71592.71591.08611.08791.0879
F31.35892.34452.54872.54873.27832.59592.5959
Cl41.78602.71592.54872.92492.91812.87843.6739
Cl51.78602.71592.54872.92492.91813.67392.8784
H62.13591.08613.27832.91812.91811.77651.7765
H72.12171.08792.59592.87843.67391.77651.7821
H82.12171.08792.59593.67392.87841.77651.7821

picture of 1,1-Dichloro-1-fluoroethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H6 110.032 C1 C2 H7 108.806
C1 C2 H8 108.806 C2 C1 F3 109.834
C2 C1 Cl4 110.977 C2 C1 Cl5 110.977
F3 C1 Cl4 107.496 F3 C1 Cl5 107.496
Cl4 C1 Cl5 109.937 H6 C2 H7 109.602
H6 C2 H8 109.602 H7 C2 H8 109.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability