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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G4
 hartrees
Energy at 0K-148.674852
Energy at 298.15K-148.670275
HF Energy-148.750026
Nuclear repulsion energy61.359977
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 B3LYP/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 3198 3086 13.72      
2 A1 2218 2141 321.58      
3 A1 1448 1397 28.30      
4 A1 1224 1181 1.28      
5 B1 587 567 1.41      
6 B1 426 411 118.38      
7 B2 3322 3205 1.91      
8 B2 1122 1083 1.90      
9 B2 428 413 0.61      

Unscaled Zero Point Vibrational Energy (zpe) 6986.0 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 6741.5 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 B3LYP/6-31G(2df,p)
ABC
9.22935 0.37974 0.36473

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.137
N2 0.000 0.000 0.153
N3 0.000 0.000 1.292
H4 0.000 0.952 -1.644
H5 0.000 -0.952 -1.644

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.28972.42871.07831.0783
N21.28971.13892.03292.0329
N32.42871.13893.08573.0857
H41.07832.03293.08571.9039
H51.07832.03293.08571.9039

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 118.009
N2 C1 H5 118.009 H4 C1 H5 123.983
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability