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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-148.298789
Energy at 298.15K 
HF Energy-147.839389
Nuclear repulsion energy60.683088
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 MP2/6-31G*
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 3274 3088 26.85      
2 A1 2405 2267 247.10      
3 A1 1466 1383 20.71      
4 A1 1185 1118 2.79      
5 B1 569 536 1.22      
6 B1 110i 104i 177.81      
7 B2 3410 3215 4.05      
8 B2 1137 1073 0.59      
9 B2 448 423 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 6891.9 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 6499.1 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 MP2/6-31G*
ABC
9.11811 0.37048 0.35601

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.155
N2 0.000 0.000 0.146
N3 0.000 0.000 1.320
H4 0.000 0.924 -1.666
H5 0.000 -0.924 -1.666

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.30082.47511.05631.0563
N21.30081.17432.03432.0343
N32.47511.17433.12633.1263
H41.05632.03433.12631.8484
H51.05632.03433.12631.8484

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 118.958
N2 C1 H5 118.958 H4 C1 H5 122.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability