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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (diazomethane)

using model chemistry: M06-2X/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/3-21G*
 hartrees
Energy at 0K-147.822485
Energy at 298.15K-147.824894
HF Energy-147.822485
Nuclear repulsion energy60.843298
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 M06-2X/3-21G*
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 3222 3052 18.97      
2 A1 2117 2005 351.24      
3 A1 1474 1397 35.80      
4 A1 1216 1152 0.26      
5 B1 662 627 203.75      
6 B1 588 557 5.25      
7 B2 3341 3164 1.01      
8 B2 1154 1094 1.10      
9 B2 441 417 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 7107.7 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 6732.5 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 M06-2X/3-21G*
ABC
9.35960 0.37262 0.35835

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G*

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 0.151
N3 0.000 0.000 1.306
H4 0.000 0.945 -1.662
H5 0.000 -0.945 -1.662

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.29592.45111.07701.0770
N21.29591.15522.04382.0438
N32.45111.15523.11423.1142
H41.07702.04383.11421.8906
H51.07702.04383.11421.8906

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 118.637
N2 C1 H5 118.637 H4 C1 H5 122.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.226      
2 N -0.197      
3 N -0.064      
4 H 0.244      
5 H 0.244      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -1.575 1.575
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.002 0.000 0.000
y 0.000 -15.405 0.000
z 0.000 0.000 -18.459
Traceless
 xyz
x -2.070 0.000 0.000
y 0.000 3.326 0.000
z 0.000 0.000 -1.256
Polar
3z2-r2-2.512
x2-y2-3.597
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.050 0.000 0.000
y 0.000 1.892 0.000
z 0.000 0.000 6.160


<r2> (average value of r2) Å2
<r2> 38.280
(<r2>)1/2 6.187