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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2=FULL/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=FULL/6-31G
 hartrees
Energy at 0K-148.094124
Energy at 298.15K-148.096055
HF Energy-147.757593
Nuclear repulsion energy59.867663
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=FULL/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 3249 3087 22.58      
2 A1 2305 2190 263.12      
3 A1 1474 1400 24.70      
4 A1 1098 1044 5.70      
5 B1 484 460 19.41      
6 B1 240 228 208.92      
7 B2 3389 3220 0.35      
8 B2 1164 1106 0.79      
9 B2 419 398 0.54      

Unscaled Zero Point Vibrational Energy (zpe) 6911.2 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6566.4 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=FULL/6-31G
ABC
9.11974 0.35910 0.34550

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.176
N2 0.000 0.000 0.161
N3 0.000 0.000 1.325
H4 0.000 0.958 -1.676
H5 0.000 -0.958 -1.676

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.33702.50111.08021.0802
N21.33701.16412.07142.0714
N32.50111.16413.14993.1499
H41.08022.07143.14991.9153
H51.08022.07143.14991.9153

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 117.558
N2 C1 H5 117.558 H4 C1 H5 124.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability