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 CH2NN (diazomethane)

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-148.426631
Energy at 298.15K-148.428677
HF Energy-147.876702
Nuclear repulsion energy60.875570
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3242 3076 19.55      
2 A' 2399 2275 237.64      
3 A' 1439 1365 19.61      
4 A' 1160 1100 5.33      
5 A' 561 532 4.48      
6 A' 259 246 181.25      
7 A" 3381 3207 3.45      
8 A" 1128 1070 1.14      
9 A" 445 422 1.46      

Unscaled Zero Point Vibrational Energy (zpe) 7006.4 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 6646.3 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/6-311G**
ABC
8.93718 0.37272 0.35855

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.003 -1.158 0.000
N2 0.000 0.159 0.000
N3 -0.055 1.298 0.000
H4 0.183 -1.625 0.955
H5 0.183 -1.625 -0.955

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.31752.45711.07761.0776
N21.31751.14022.03142.0314
N32.45711.14023.08373.0837
H41.07762.03143.08371.9092
H51.07762.03143.08371.9092

picture of diazomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 177.370 N2 C1 H4 115.655
N2 C1 H5 115.655 H4 C1 H5 124.712
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability