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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-148.365539
Energy at 298.15K-148.367675
HF Energy-147.873807
Nuclear repulsion energy61.021032
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 QCISD/6-311G*
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 3207 3070 11.89      
2 A1 2152 2061 436.30      
3 A1 1464 1402 36.03      
4 A1 1211 1160 1.11      
5 B1 573 549 5.52      
6 B1 348 333 158.39      
7 B2 3340 3197 0.42      
8 B2 1143 1094 1.61      
9 B2 417 399 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 6926.9 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 6631.8 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 QCISD/6-311G*
ABC
9.15151 0.37509 0.36033

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

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 0.155
N3 0.000 0.000 1.299
H4 0.000 0.956 -1.648
H5 0.000 -0.956 -1.648

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.30142.44511.07961.0796
N21.30141.14372.04072.0407
N32.44511.14373.09793.0979
H41.07962.04073.09791.9119
H51.07962.04073.09791.9119

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 117.687
N2 C1 H5 117.687 H4 C1 H5 124.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability