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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-148.328132
Energy at 298.15K-148.330237
HF Energy-147.856483
Nuclear repulsion energy60.873024
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 CCD/cc-pVDZ
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 3241 3101 18.13      
2 A1 2320 2219 486.09      
3 A1 1452 1389 31.29      
4 A1 1216 1164 3.82      
5 B1 584 559 1.84      
6 B1 303 290 148.27      
7 B2 3383 3237 1.94      
8 B2 1126 1077 2.23      
9 B2 427 408 1.34      

Unscaled Zero Point Vibrational Energy (zpe) 7026.3 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 6722.0 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 CCD/cc-pVDZ
ABC
8.94715 0.37340 0.35844

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

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 1.299
H4 0.000 0.967 -1.650
H5 0.000 -0.967 -1.650

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.31072.45111.08771.0877
N21.31071.14042.05122.0512
N32.45111.14043.10383.1038
H41.08772.05123.10381.9337
H51.08772.05123.10381.9337

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 117.269
N2 C1 H5 117.269 H4 C1 H5 125.462
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability