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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-148.310593
Energy at 298.15K 
HF Energy-147.839717
Nuclear repulsion energy60.746687
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/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 3275 3086 27.12      
2 A1 2411 2271 249.20      
3 A1 1468 1383 21.04      
4 A1 1189 1120 2.79      
5 B1 574 541 0.94      
6 B1 62i 58i 178.14      
7 B2 3410 3213 4.11      
8 B2 1139 1073 0.55      
9 B2 452 426 1.13      

Unscaled Zero Point Vibrational Energy (zpe) 6928.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6527.6 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/6-31G*
ABC
9.12950 0.37134 0.35683

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.154
N2 0.000 0.000 0.146
N3 0.000 0.000 1.319
H4 0.000 0.924 -1.665
H5 0.000 -0.924 -1.665

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.29972.47361.05581.0558
N21.29971.17392.03292.0329
N32.47361.17393.12453.1245
H41.05582.03293.12451.8475
H51.05582.03293.12451.8475

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 118.963
N2 C1 H5 118.963 H4 C1 H5 122.074
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability