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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-148.498770
Energy at 298.15K-148.500920
HF Energy-147.898293
Nuclear repulsion energy61.067971
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 CCSD(T)/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 3209 3128        
2 A1 2150 2096        
3 A1 1447 1411        
4 A1 1185 1155        
5 B1 569 555        
6 B1 362 353        
7 B2 3342 3258        
8 B2 1120 1092        
9 B2 414 404        

Unscaled Zero Point Vibrational Energy (zpe) 6898.7 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 6724.9 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 CCSD(T)/cc-pVTZ
ABC
9.17685 0.37546 0.36070

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.147
N2 0.000 0.000 0.155
N3 0.000 0.000 1.298
H4 0.000 0.955 -1.642
H5 0.000 -0.955 -1.642

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.30252.44511.07511.0751
N21.30251.14272.03482.0348
N32.44511.14273.09083.0908
H41.07512.03483.09081.9093
H51.07512.03483.09081.9093

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 117.384
N2 C1 H5 117.384 H4 C1 H5 125.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability