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All results from a given calculation for ClCOClCO (Oxalyl chloride)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-1145.508991
Energy at 298.15K-1145.509421
HF Energy-1144.500406
Nuclear repulsion energy323.817320
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 MP4/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 1769 1716        
2 Ag 1063 1031        
3 Ag 600 582        
4 Ag 423 410        
5 Ag 287 278        
6 Au 383 372        
7 Au 27 26        
8 Bg 713 692        
9 Bu 1780 1726        
10 Bu 754 731        
11 Bu 489 475        
12 Bu 206 200        

Unscaled Zero Point Vibrational Energy (zpe) 4247.1 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 4118.4 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 MP4/6-311G**
ABC
0.16105 0.04947 0.03785

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.174 0.763 0.000
C2 0.174 -0.763 0.000
O3 -1.284 1.208 0.000
O4 1.284 -1.208 0.000
Cl5 1.284 1.757 0.000
Cl6 -1.284 -1.757 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 Cl5 Cl6
C11.56591.19602.45211.76442.7543
C21.56592.45211.19602.75431.7644
O31.19602.45213.52632.62592.9657
O42.45211.19603.52632.96572.6259
Cl51.76442.75432.62592.96574.3528
Cl62.75431.76442.96572.62594.3528

picture of Oxalyl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 124.673 C1 C2 Cl6 111.456
C2 C1 O3 124.673 C2 C1 Cl5 111.456
O3 C1 Cl5 123.871 O4 C2 Cl6 123.871
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability