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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: MP4=FULL/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP4=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-186.592051
Energy at 298.15K 
HF Energy-185.745542
Nuclear repulsion energy89.245311
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=FULL/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 Ag 3419 3419        
2 Ag 2070 2070        
3 Ag 1164 1164        
4 Ag 910 910        
5 Ag 366 366        
6 Au 944 944        
7 Au 259 259        
8 Bg 700 700        
9 Bu 3418 3418        
10 Bu 1692 1692        
11 Bu 1126 1126        
12 Bu 292 292        

Unscaled Zero Point Vibrational Energy (zpe) 8179.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8179.8 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 MP4=FULL/daug-cc-pVTZ
ABC
8.57326 0.14207 0.13975

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.276 -0.592 0.000
C2 -0.276 0.592 0.000
N3 0.276 -1.844 0.000
N4 -0.276 1.844 0.000
H5 1.224 -2.225 0.000
H6 -1.224 2.225 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.30641.25202.49801.88853.1918
C21.30642.49801.25203.19181.8885
N31.25202.49803.72941.02224.3370
N42.49801.25203.72944.33701.0222
H51.88853.19181.02224.33705.0795
H63.19181.88854.33701.02225.0795

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 155.036 C1 N3 H5 111.882
C2 C1 N3 155.036 C2 N4 H6 111.882
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability