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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: CCD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-148.319390
Energy at 298.15K-148.321576
HF Energy-147.845337
Nuclear repulsion energy61.094881
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3298 3092 16.26      
2 A1 2317 2173 463.69      
3 A1 1501 1407 24.52      
4 A1 1237 1160 1.32      
5 B1 586 550 2.82      
6 B1 371 348 143.80      
7 B2 3434 3219 0.45      
8 B2 1151 1079 2.59      
9 B2 433 406 1.00      

Unscaled Zero Point Vibrational Energy (zpe) 7163.9 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 6716.9 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 CCD/6-31G**
ABC
9.24742 0.37565 0.36098

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.146
N2 0.000 0.000 0.154
N3 0.000 0.000 1.298
H4 0.000 0.951 -1.643
H5 0.000 -0.951 -1.643

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.30082.44411.07301.0730
N21.30081.14332.03382.0338
N32.44411.14333.09103.0910
H41.07302.03383.09101.9020
H51.07302.03383.09101.9020

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 117.587
N2 C1 H5 117.587 H4 C1 H5 124.825
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability