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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-148.474868
Energy at 298.15K-148.476643
HF Energy-147.900542
Nuclear repulsion energy61.069894
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/aug-cc-pVTZ
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 3236 3083 25.52      
2 A1 2353 2243 331.01      
3 A1 1429 1362 20.27      
4 A1 1159 1105 8.24      
5 B1 565 539 5.51      
6 B1 85 81 145.29      
7 B2 3377 3218 7.37      
8 B2 1114 1061 1.88      
9 B2 442 421 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 6880.2 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 6556.2 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/aug-cc-pVTZ
ABC
9.10103 0.37517 0.36032

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.152
N2 0.000 0.000 0.146
N3 0.000 0.000 1.316
H4 0.000 0.921 -1.660
H5 0.000 -0.921 -1.660

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.29802.46891.05151.0515
N21.29801.17092.02672.0267
N32.46891.17093.11563.1156
H41.05152.02673.11561.8418
H51.05152.02673.11561.8418

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 118.853
N2 C1 H5 118.853 H4 C1 H5 122.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability