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All results from a given calculation for H2COO (Dioxymethyl radical)

using model chemistry: CCSD(T)/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)/6-31G**
 hartrees
Energy at 0K-189.100613
Energy at 298.15K-189.103132
HF Energy-188.549253
Nuclear repulsion energy69.314703
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 CCSD(T)/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' 3377 3203        
2 A' 3217 3051        
3 A' 1507 1430        
4 A' 1292 1225        
5 A' 1245 1181        
6 A' 973 923        
7 A' 533 506        
8 A" 790 749        
9 A" 627 595        

Unscaled Zero Point Vibrational Energy (zpe) 6780.6 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 6431.4 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 CCSD(T)/6-31G**
ABC
2.55390 0.40903 0.35256

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.475 0.000
C2 1.079 -0.232 0.000
H3 0.997 -1.310 0.000
H4 1.996 0.337 0.000
O5 -1.184 -0.180 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.29042.04452.00091.3530
C21.29041.08091.07892.2635
H32.04451.08091.92612.4556
H42.00091.07891.92613.2214
O51.35302.26352.45563.2214

picture of Dioxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 118.857 O1 C2 H4 114.946
C2 O1 O5 117.787 H3 C2 H4 126.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability