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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2/cc-pCVDZ

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/cc-pCVDZ
 hartrees
Energy at 0K-148.329450
Energy at 298.15K-148.331561
HF Energy-147.853729
Nuclear repulsion energy60.455612
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/cc-pCVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3232 3089 18.53      
2 A' 2403 2297 207.10      
3 A' 1426 1364 16.53      
4 A' 1149 1099 4.91      
5 A' 558 534 7.66      
6 A' 310 296 173.19      
7 A" 3372 3224 3.72      
8 A" 1123 1073 1.40      
9 A" 437 418 1.64      

Unscaled Zero Point Vibrational Energy (zpe) 7005.3 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 6696.3 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/cc-pCVDZ
ABC
8.69893 0.36789 0.35420

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.016 -1.167 0.000
N2 0.000 0.160 0.000
N3 -0.086 1.304 0.000
H4 0.253 -1.623 0.959
H5 0.253 -1.623 -0.959

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.32712.47371.08811.0881
N21.32711.14792.04002.0400
N32.47371.14793.09903.0990
H41.08812.04003.09901.9185
H51.08812.04003.09901.9185

picture of diazomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 176.388 N2 C1 H4 114.915
N2 C1 H5 114.915 H4 C1 H5 123.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability