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All results from a given calculation for CH2ClCHCl2 (1,1,2-trichloroethane)

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-1456.637359
Energy at 298.15K-1456.641391
HF Energy-1455.923693
Nuclear repulsion energy341.819124
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=FULL/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 3273 3058 0.53      
2 A 3237 3024 1.74      
3 A 3192 2983 5.72      
4 A 1528 1428 5.81      
5 A 1403 1311 7.74      
6 A 1359 1270 19.20      
7 A 1303 1217 24.03      
8 A 1234 1153 4.92      
9 A 1117 1044 2.58      
10 A 991 926 27.11      
11 A 849 793 18.05      
12 A 797 745 100.69      
13 A 713 666 22.53      
14 A 402 376 6.28      
15 A 350 328 0.94      
16 A 269 252 1.36      
17 A 186 174 3.83      
18 A 120 112 3.39      

Unscaled Zero Point Vibrational Energy (zpe) 11161.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 10429.1 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=FULL/6-31G**
ABC
0.11848 0.04935 0.03603

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.657 -0.841 0.384
C2 -0.418 -0.077 -0.362
Cl3 2.280 -0.306 -0.088
H4 0.537 -0.702 1.453
H5 0.568 -1.895 0.140
Cl6 -1.981 -0.844 -0.010
Cl7 -0.432 1.635 0.081
H8 -0.262 -0.133 -1.433

Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 Cl6 Cl7 H8
C11.51501.77281.08511.08522.66772.72172.1558
C21.51502.72132.14402.12851.77681.76771.0843
Cl31.77282.72132.35972.34644.29583.33952.8814
H41.08512.14402.35971.77452.91672.87783.0486
H51.08522.12852.34641.77452.76203.66922.5038
Cl62.66771.77684.29582.91672.76202.92432.3419
Cl72.72171.76773.33952.87783.66922.92432.3340
H82.15581.08432.88143.04862.50382.34192.3340

picture of 1,1,2-trichloroethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl6 108.009 C1 C2 Cl7 111.786
C1 C2 H8 110.983 C2 C1 Cl3 111.487
C2 C1 H4 109.991 C2 C1 H5 108.763
Cl3 C1 H4 108.929 Cl3 C1 H5 107.942
H4 C1 H5 109.693 Cl6 C2 Cl7 111.181
Cl6 C2 H8 107.396 Cl7 C2 H8 107.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability