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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: CCD/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/STO-3G
 hartrees
Energy at 0K-146.148741
Energy at 298.15K-146.150613
HF Energy-145.915154
Nuclear repulsion energy58.747453
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 CCD/STO-3G
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 3382 3382 60.07      
2 A1 2361 2361 106.98      
3 A1 1538 1538 2.20      
4 A1 1222 1222 5.11      
5 B1 535 535 14.23      
6 B1 288 288 64.23      
7 B2 3563 3563 3.35      
8 B2 1172 1172 5.76      
9 B2 385 385 0.66      

Unscaled Zero Point Vibrational Energy (zpe) 7223.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7223.7 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 CCD/STO-3G
ABC
8.89094 0.34722 0.33417

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.186
N2 0.000 0.000 0.148
N3 0.000 0.000 1.356
H4 0.000 0.970 -1.706
H5 0.000 -0.970 -1.706

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.33452.54281.10011.1001
N21.33451.20832.09202.0920
N32.54281.20833.21193.2119
H41.10012.09203.21191.9398
H51.10012.09203.21191.9398

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 118.160
N2 C1 H5 118.160 H4 C1 H5 123.681
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability