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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-148.382181
Energy at 298.15K 
HF Energy-147.890770
Nuclear repulsion energy61.059021
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/TZVP
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 3262 3092 24.08      
2 A1 2384 2260 300.12      
3 A1 1449 1374 22.60      
4 A1 1163 1103 8.48      
5 B1 504 478 6.56      
6 B1 324i 307i 189.12      
7 B2 3404 3227 5.77      
8 B2 1121 1063 1.04      
9 B2 433 411 1.21      

Unscaled Zero Point Vibrational Energy (zpe) 6699.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 6350.1 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 MP2/TZVP
ABC
9.13719 0.37486 0.36009

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

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 0.159
N3 0.000 0.000 1.296
H4 0.000 0.957 -1.639
H5 0.000 -0.957 -1.639

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.31072.44821.07351.0735
N21.31071.13752.03652.0365
N32.44821.13753.08723.0872
H41.07352.03653.08721.9134
H51.07352.03653.08721.9134

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 116.979
N2 C1 H5 116.979 H4 C1 H5 126.043
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability