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

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 CS 2A'
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-189.068646
Energy at 298.15K-189.071223
HF Energy-188.544040
Nuclear repulsion energy70.487244
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' 3433 3208 0.84      
2 A' 3253 3040 14.53      
3 A' 1507 1408 0.80      
4 A' 1313 1227 43.07      
5 A' 1199 1120 300.87      
6 A' 1107 1034 556.88      
7 A' 560 523 7.43      
8 A" 788 736 28.38      
9 A" 667 624 37.78      

Unscaled Zero Point Vibrational Energy (zpe) 6913.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6459.8 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
2.76291 0.41619 0.36170

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.450 0.000
C2 1.070 -0.283 0.000
H3 0.953 -1.354 0.000
H4 1.986 0.278 0.000
O5 -1.170 -0.103 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.29682.04011.99361.2940
C21.29681.07781.07422.2472
H32.04011.07781.93192.4640
H41.99361.07421.93193.1791
O51.29402.24722.46403.1791

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 118.151 O1 C2 H4 114.131
C2 O1 O5 120.312 H3 C2 H4 127.717
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability