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

using model chemistry: QCISD(TQ)/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD(TQ)/6-31+G**
 hartrees
Energy at 0K-189.113670
Energy at 298.15K-189.116162
HF Energy-188.564995
Nuclear repulsion energy69.097594
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 QCISD(TQ)/6-31+G**
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' 3369 3369        
2 A' 3210 3210        
3 A' 1592 1592        
4 A' 1434 1434        
5 A' 1248 1248        
6 A' 694 694        
7 A' 511 511        
8 A" 935 935        
9 A" 667 667        

Unscaled Zero Point Vibrational Energy (zpe) 6830.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6830.3 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 QCISD(TQ)/6-31+G**
ABC
2.59474 0.40338 0.34911

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.472 0.000
C2 1.084 -0.177 0.000
H3 1.053 -1.258 0.000
H4 1.981 0.424 0.000
O5 -1.192 -0.235 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.26322.02541.98141.3860
C21.26321.08171.07982.2767
H32.02541.08171.92122.4674
H41.98141.07981.92123.2408
O51.38602.27672.46743.2408

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 119.279 O1 C2 H4 115.272
C2 O1 O5 118.424 H3 C2 H4 125.450
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability