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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-188.599999
Energy at 298.15K-188.601173
HF Energy-188.144170
Nuclear repulsion energy62.053687
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/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' 2999 2851 48.55      
2 A' 1802 1712 224.06      
3 A' 1369 1301 10.97      
4 A' 1059 1007 72.06      
5 A' 502 477 38.27      
6 A" 1017 966 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 4373.7 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 4156.8 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/cc-pVDZ
ABC
3.27554 0.40972 0.36416

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.355 0.000
H2 -0.346 1.419 0.000
O3 1.140 -0.040 0.000
O4 -1.097 -0.404 0.000

Atom - Atom Distances (Å)
  C1 H2 O3 O4
C11.11841.20661.3340
H21.11842.08201.9716
O31.20662.08202.2666
O41.33401.97162.2666

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 127.098 H2 C1 O4 106.689
O3 C1 O4 126.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability