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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-26.131952
Energy at 298.15K-26.133920
HF Energy-25.826311
Nuclear repulsion energy31.252472
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/CEP-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 A' 3181 3074 6.84      
2 A' 2279 2202 288.97      
3 A' 1427 1379 26.57      
4 A' 1035 1000 6.90      
5 A' 502 485 32.37      
6 A' 275 266 243.26      
7 A" 3329 3217 2.46      
8 A" 1147 1108 1.78      
9 A" 410 397 0.60      

Unscaled Zero Point Vibrational Energy (zpe) 6792.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 6563.5 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 MP2/CEP-31G
ABC
8.58387 0.34295 0.33082

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.054 -1.209 0.000
N2 0.000 0.163 0.000
N3 -0.131 1.349 0.000
H4 0.297 -1.665 0.967
H5 0.297 -1.665 -0.967

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.37312.56431.09601.0960
N21.37311.19282.08912.0891
N32.56431.19283.19373.1937
H41.09602.08913.19371.9331
H51.09602.08913.19371.9331

picture of diazomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 175.940 N2 C1 H4 115.117
N2 C1 H5 115.117 H4 C1 H5 123.737
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability