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

using model chemistry: ROMP2/6-31+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 ROMP2/6-31+G**
 hartrees
Energy at 0K-188.583128
Energy at 298.15K-188.584300
HF Energy-188.130000
Nuclear repulsion energy61.880377
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 ROMP2/6-31+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' 3077 3077        
2 A' 1753 1753        
3 A' 1378 1378        
4 A' 1066 1066        
5 A' 505 505        
6 A" 1009 1009        

Unscaled Zero Point Vibrational Energy (zpe) 4393.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4393.5 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 ROMP2/6-31+G**
ABC
3.18384 0.40997 0.36320

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.366 0.000
H2 -0.313 1.422 0.000
O3 1.139 -0.053 0.000
O4 -1.100 -0.399 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.10141.21411.3401
H21.10142.07041.9840
O31.21412.07042.2660
O41.34011.98402.2660

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 126.733 H2 C1 O4 108.306
O3 C1 O4 124.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability