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All results from a given calculation for HCOO (formate neutral radical)

using model chemistry: MP4=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-188.875396
Energy at 298.15K-188.876519
HF Energy-188.204386
Nuclear repulsion energy62.347602
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=FULL/aug-cc-pVTZ
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' 2963 2872        
2 A' 1701 1649        
3 A' 1335 1294        
4 A' 1037 1005        
5 A' 448 435        
6 A" 1002 971        

Unscaled Zero Point Vibrational Energy (zpe) 4242.9 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 4112.7 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=FULL/aug-cc-pVTZ
ABC
3.26565 0.41514 0.36832

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.359 0.000
H2 -0.317 1.414 0.000
O3 1.133 -0.053 0.000
O4 -1.093 -0.393 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10211.20521.3265
H21.10212.06271.9664
O31.20522.06272.2519
O41.32651.96642.2519

picture of formate neutral radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 O3 126.695 H2 C1 O4 107.765
O3 C1 O4 125.540
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability