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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: CCSD(T)=FULL/cc-pCVTZ

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)=FULL/cc-pCVTZ
 hartrees
Energy at 0K-148.658326
Energy at 298.15K-148.660493
HF Energy-147.900116
Nuclear repulsion energy61.206689
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)=FULL/cc-pCVTZ
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 3213 3105        
2 A1 2158 2085        
3 A1 1450 1401        
4 A1 1189 1149        
5 B1 572 553        
6 B1 368 356        
7 B2 3347 3234        
8 B2 1121 1083        
9 B2 417 403        

Unscaled Zero Point Vibrational Energy (zpe) 6917.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 6684.1 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)=FULL/cc-pCVTZ
ABC
9.21046 0.37720 0.36236

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.145
N2 0.000 0.000 0.155
N3 0.000 0.000 1.294
H4 0.000 0.953 -1.640
H5 0.000 -0.953 -1.640

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.29982.43911.07401.0740
N21.29981.13932.03242.0324
N32.43911.13933.08533.0853
H41.07402.03243.08531.9058
H51.07402.03243.08531.9058

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 117.468
N2 C1 H5 117.468 H4 C1 H5 125.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability