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All results from a given calculation for CH2 (Methylene)

using model chemistry: CISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 3B1
Energy calculated at CISD/cc-pVTZ
 hartrees
Energy at 0K-39.071231
Energy at 298.15K-39.071046
HF Energy-38.937774
Nuclear repulsion energy6.170005
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 CISD/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3172 2949 0.62      
2 A1 1123 1044 8.29      
3 B2 3396 3157 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 3845.0 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 3575.1 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 CISD/cc-pVTZ
ABC
53.55106 8.57620 7.39232

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.107
H2 0.000 0.988 -0.320
H3 0.000 -0.988 -0.320

Atom - Atom Distances (Å)
  C1 H2 H3
C11.07591.0759
H21.07591.9750
H31.07591.9750

picture of Methylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 133.224
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability