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

using model chemistry: MP4/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-188.672096
Energy at 298.15K-188.673211
HF Energy-188.156146
Nuclear repulsion energy61.552320
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 MP4/6-31G*
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' 2983 2914        
2 A' 1734 1694        
3 A' 1366 1335        
4 A' 1055 1031        
5 A' 472 462        
6 A" 997 974        

Unscaled Zero Point Vibrational Energy (zpe) 4304.1 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 4204.7 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/aug-cc-pVDZ
ABC
3.12351 0.40669 0.35984

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.369 0.000
H2 -0.320 1.440 0.000
O3 1.144 -0.054 0.000
O4 -1.104 -0.403 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.11781.21961.3467
H21.11782.09142.0020
O31.21962.09142.2751
O41.34672.00202.2751

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 126.906 H2 C1 O4 108.290
O3 C1 O4 124.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability