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All results from a given calculation for CH3CF2Cl (1-Chloro-1,1-Difluoroethane)

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G2
 hartrees
Energy at 0K-737.110895
Energy at 298.15K-737.104718
HF Energy-735.843882
Nuclear repulsion energy247.704495
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 HF/6-31G*
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' 3324 3132 8.93      
2 A' 3243 3056 4.80      
3 A' 1624 1530 0.21      
4 A' 1583 1491 33.03      
5 A' 1378 1299 165.37      
6 A' 1259 1186 202.59      
7 A' 1011 953 132.22      
8 A' 740 697 61.58      
9 A' 584 550 20.59      
10 A' 472 445 0.60      
11 A' 328 310 0.99      
12 A" 3341 3148 7.69      
13 A" 1625 1531 0.76      
14 A" 1383 1303 200.83      
15 A" 1101 1037 43.99      
16 A" 463 436 0.14      
17 A" 365 344 0.68      
18 A" 273 257 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 12048.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 11351.7 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=FULL/6-31G*
ABC
0.17421 0.10736 0.10525

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.339 0.006 0.000
C2 -0.812 1.428 0.000
Cl3 1.430 -0.129 0.000
F4 -0.812 -0.651 1.091
F5 -0.812 -0.651 -1.091
H6 -1.903 1.416 0.000
H7 -0.450 1.940 0.892
H8 -0.450 1.940 -0.892

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 F5 H6 H7 H8
C11.49901.77491.35781.35782.10572.13292.1329
C21.49902.72952.34782.34781.09161.08951.0895
Cl31.77492.72952.54732.54733.67392.93462.9346
F41.35782.34782.54732.18162.57922.62343.2821
F51.35782.34782.54732.18162.57923.28212.6234
H62.10571.09163.67392.57922.57921.78311.7831
H72.13291.08952.93462.62343.28211.78311.7830
H82.13291.08952.93463.28212.62341.78311.7830

picture of 1-Chloro-1,1-Difluoroethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H6 107.924 C1 C2 H7 110.047
C1 C2 H8 110.047 C2 C1 Cl3 112.579
C2 C1 F4 110.630 C2 C1 F5 110.630
Cl3 C1 F4 107.875 Cl3 C1 F5 107.875
F4 C1 F5 107.035 H6 C2 H7 109.525
H6 C2 H8 109.525 H7 C2 H8 109.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability