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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-189.075489
Energy at 298.15K-189.078077
HF Energy-188.566541
Nuclear repulsion energy70.087824
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 MP3/6-31+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' 3396 3160 0.55      
2 A' 3240 3015 7.22      
3 A' 1646 1532 40.59      
4 A' 1468 1366 15.03      
5 A' 1281 1192 25.02      
6 A' 811 755 263.24      
7 A' 524 488 7.84      
8 A" 1030 958 33.16      
9 A" 707 658 1.84      

Unscaled Zero Point Vibrational Energy (zpe) 7051.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6561.4 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 MP3/6-31+G**
ABC
2.63613 0.41732 0.36029

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.468 0.000
C2 1.064 -0.181 0.000
H3 1.019 -1.261 0.000
H4 1.970 0.404 0.000
O5 -1.172 -0.225 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.24672.00711.97121.3615
C21.24671.08071.07842.2367
H32.00711.08071.91732.4239
H41.97121.07841.91733.2045
O51.36152.23672.42393.2045

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 118.995 O1 C2 H4 115.755
C2 O1 O5 118.024 H3 C2 H4 125.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability