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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pCVDZ
 hartrees
Energy at 0K-148.362210
Energy at 298.15K-148.364221
HF Energy-147.854755
Nuclear repulsion energy60.441508
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-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 A1 3211 3118        
2 A1 2157 2094        
3 A1 1433 1391        
4 A1 1181 1147        
5 B1 554 538        
6 B1 260 252        
7 B2 3354 3256        
8 B2 1106 1074        
9 B2 399 387        

Unscaled Zero Point Vibrational Energy (zpe) 6826.8 cm-1
Scaled (by 0.9709) Zero Point Vibrational Energy (zpe) 6628.2 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 CCSD(T)/cc-pCVDZ
ABC
8.94126 0.36818 0.35362

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.158
N2 0.000 0.000 0.155
N3 0.000 0.000 1.311
H4 0.000 0.967 -1.658
H5 0.000 -0.967 -1.658

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.31362.46911.08891.0889
N21.31361.15552.05572.0557
N32.46911.15553.12303.1230
H41.08892.05573.12301.9343
H51.08892.05573.12301.9343

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 117.356
N2 C1 H5 117.356 H4 C1 H5 125.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability