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All results from a given calculation for CHClCH3 (1-chloroethyl radical)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-537.927975
Energy at 298.15K-537.931601
HF Energy-537.530836
Nuclear repulsion energy94.497927
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/cc-pVDZ
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 3262 3107 8.50      
2 A 3195 3043 7.04      
3 A 3150 3000 10.84      
4 A 3056 2911 15.29      
5 A 1481 1411 2.44      
6 A 1466 1396 8.62      
7 A 1408 1341 7.41      
8 A 1315 1253 40.08      
9 A 1141 1087 4.47      
10 A 1049 999 19.50      
11 A 1007 960 0.50      
12 A 760 724 25.66      
13 A 479 456 27.95      
14 A 339 323 2.35      
15 A 183 174 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 11645.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 11092.2 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/cc-pVDZ
ABC
1.37596 0.18416 0.16805

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.446 0.611 -0.091
C2 1.647 -0.270 0.012
Cl3 -1.112 -0.130 0.007
H4 0.462 1.656 0.229
H5 1.576 -1.114 -0.693
H6 2.557 0.309 -0.217
H7 1.757 -0.694 1.029

Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6 H7
C11.49231.72851.09302.14812.13542.1624
C21.49232.76292.27101.10231.10191.1077
Cl31.72852.76292.39062.94783.70193.0980
H41.09302.27102.39063.12472.52982.7996
H52.14811.10232.94783.12471.79221.7817
H62.13541.10193.70192.52981.79221.7879
H72.16241.10773.09802.79961.78171.7879

picture of 1-chloroethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 110.878 C1 C2 H6 109.891
C1 C2 H7 111.693 C2 C1 Cl3 117.966
C2 C1 H4 122.150 H5 C2 H6 108.800
H5 C2 H7 107.445 H6 C2 H7 108.028
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability