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All results from a given calculation for HCOO (formate neutral 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-188.580769
Energy at 298.15K-188.581944
HF Energy-188.129283
Nuclear repulsion energy61.996386
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' 3062 2861 39.36      
2 A' 1799 1681 201.18      
3 A' 1395 1303 8.23      
4 A' 1073 1003 79.88      
5 A' 503 470 38.13      
6 A" 1025 958 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 4428.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4137.8 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
3.24476 0.40968 0.36375

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)
C1 0.000 0.361 0.000
H2 -0.325 1.414 0.000
O3 1.140 -0.046 0.000
O4 -1.099 -0.402 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10201.20991.3377
H21.10202.06751.9739
O31.20992.06752.2667
O41.33771.97392.2667

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 126.772 H2 C1 O4 107.618
O3 C1 O4 125.610
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability