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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP4/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G(2df,p)
 hartrees
Energy at 0K-148.437659
Energy at 298.15K-148.439718
HF Energy-147.857113
Nuclear repulsion energy60.859791
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 MP4/6-31G(2df,p)
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 3235 3235        
2 A1 2230 2230        
3 A1 1440 1440        
4 A1 1177 1177        
5 B1 576 576        
6 B1 272 272        
7 B2 3373 3373        
8 B2 1123 1123        
9 B2 434 434        

Unscaled Zero Point Vibrational Energy (zpe) 6929.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6929.1 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 MP4/6-31G(2df,p)
ABC
9.13837 0.37316 0.35852

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.150
N2 0.000 0.000 0.153
N3 0.000 0.000 1.303
H4 0.000 0.957 -1.645
H5 0.000 -0.957 -1.645

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.30262.45311.07711.0771
N21.30261.15052.03642.0364
N32.45311.15053.09953.0995
H41.07712.03643.09951.9133
H51.07712.03643.09951.9133

picture of diazomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 180.000 N2 C1 H4 117.359
N2 C1 H5 117.359 H4 C1 H5 125.281
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability