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All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: MP4/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4/daug-cc-pVTZ
 hartrees
Energy at 0K-148.564569
Energy at 298.15K-148.566937
HF Energy-147.958193
Nuclear repulsion energy59.673654
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 MP4/daug-cc-pVTZ
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 3583 3583        
2 A 1219 1219        
3 A 930 930        
4 A 718 718        
5 A 524 524        
6 B 3583 3583        
7 B 2153 2153        
8 B 919 919        
9 B 528 528        

Unscaled Zero Point Vibrational Energy (zpe) 7078.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7078.1 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 MP4/daug-cc-pVTZ
ABC
12.06808 0.34147 0.34131

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.028
N2 0.000 1.229 -0.085
N3 0.000 -1.229 -0.085
H4 0.626 1.760 0.509
H5 -0.626 -1.760 0.509

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.23461.23461.92911.9291
N21.23462.45891.01333.1117
N31.23462.45893.11171.0133
H41.92911.01333.11173.7364
H51.92913.11171.01333.7364

picture of diiminomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 117.895 C1 N3 H5 117.895
N2 C1 N3 169.487
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability