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

using model chemistry: QCISD/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 QCISD/cc-pVDZ
 hartrees
Energy at 0K-188.619407
Energy at 298.15K-188.620656
HF Energy-188.135168
Nuclear repulsion energy63.007511
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/cc-pVDZ
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' 3083 2958 52.92      
2 A' 1494 1433 66.35      
3 A' 1288 1236 76.26      
4 A' 1155 1108 78.79      
5 A' 607 582 30.64      
6 A" 1040 998 0.64      

Unscaled Zero Point Vibrational Energy (zpe) 4333.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 4157.6 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/cc-pVDZ
ABC
2.66040 0.45769 0.39051

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.413 0.000
H2 -0.078 1.521 0.000
O3 1.077 -0.207 0.000
O4 -1.067 -0.293 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.11071.24281.2800
H21.11072.07862.0668
O31.24282.07862.1459
O41.28002.06682.1459

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 123.965 H2 C1 O4 119.492
O3 C1 O4 116.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability