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All results from a given calculation for CH2NN (diazomethane)

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 C2V 1A1
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-148.101721
Energy at 298.15K-148.103925
HF Energy-147.757736
Nuclear repulsion energy59.903594
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
4/u)
Dep P Dep U
1 A1 3196 3080 10.86      
2 A1 1993 1920 302.24      
3 A1 1491 1436 25.16      
4 A1 1165 1123 1.32      
5 B1 602 581 140.78      
6 B1 442 426 18.46      
7 B2 3322 3201 0.67      
8 B2 1168 1125 3.52      
9 B2 376 362 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 6877.4 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 6627.1 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 QCISD/6-31G
ABC
9.21393 0.36090 0.34730

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.164
N2 0.000 0.000 0.149
N3 0.000 0.000 1.329
H4 0.000 0.953 -1.681
H5 0.000 -0.953 -1.681

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.31282.49221.08441.0844
N21.31281.17942.06372.0637
N32.49221.17943.15723.1572
H41.08442.06373.15721.9055
H51.08442.06373.15721.9055

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 118.525
N2 C1 H5 118.525 H4 C1 H5 122.950
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability