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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-188.588611
Energy at 298.15K-188.589851
HF Energy-188.117641
Nuclear repulsion energy62.941787
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3114 2965 42.42      
2 A' 1495 1424 62.40      
3 A' 1316 1253 85.12      
4 A' 1177 1121 59.30      
5 A' 600 571 31.56      
6 A" 1036 987 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 4368.6 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4160.3 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/6-31G*
ABC
2.63800 0.45780 0.39010

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.418 0.000
H2 -0.069 1.516 0.000
O3 1.076 -0.212 0.000
O4 -1.068 -0.292 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.09971.24711.2821
H21.09972.07262.0649
O31.24712.07262.1457
O41.28212.06492.1457

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 123.932 H2 C1 O4 120.016
O3 C1 O4 116.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability