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All results from a given calculation for CH2NN (diazomethane)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-148.348959
Energy at 298.15K-148.350962
HF Energy-147.860925
Nuclear repulsion energy60.328364
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/aug-cc-pVDZ
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' 3226 3094 19.69      
2 A' 2358 2262 295.59      
3 A' 1419 1361 16.76      
4 A' 1137 1091 8.34      
5 A' 542 520 13.81      
6 A' 248 238 151.69      
7 A" 3370 3232 4.43      
8 A" 1112 1067 2.89      
9 A" 428 410 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 6920.5 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6636.7 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/aug-cc-pVDZ
ABC
8.76630 0.36616 0.35224

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.019 -1.169 0.000
N2 0.000 0.160 0.000
N3 -0.076 1.309 0.000
H4 0.209 -1.634 0.963
H5 0.209 -1.634 -0.963

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.32882.47941.08681.0868
N21.32881.15152.04722.0472
N32.47941.15153.11003.1100
H41.08682.04723.11001.9269
H51.08682.04723.11001.9269

picture of diazomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 N3 177.030 N2 C1 H4 115.525
N2 C1 H5 115.525 H4 C1 H5 124.873
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability