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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP4/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 MP4/STO-3G
 hartrees
Energy at 0K-146.164571
Energy at 298.15K-146.166097
HF Energy-145.912241
Nuclear repulsion energy58.263584
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/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 3395 3395        
2 A1 2357 2357        
3 A1 1532 1532        
4 A1 1169 1169        
5 B1 493 493        
6 B1 84 84        
7 B2 3576 3576        
8 B2 1159 1159        
9 B2 369 369        

Unscaled Zero Point Vibrational Energy (zpe) 7066.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7066.7 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 MP4/STO-3G
ABC
8.89602 0.34117 0.32857

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.196
N2 0.000 0.000 0.145
N3 0.000 0.000 1.370
H4 0.000 0.970 -1.714
H5 0.000 -0.970 -1.714

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.34122.56661.09941.0994
N21.34121.22552.09702.0970
N32.56661.22553.23363.2336
H41.09942.09703.23361.9392
H51.09942.09703.23361.9392

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 118.122
N2 C1 H5 118.122 H4 C1 H5 123.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability