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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CISD/cc-pVDZ
 hartrees
Energy at 0K-186.204684
Energy at 298.15K 
HF Energy-185.694378
Nuclear repulsion energy89.330799
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 CISD/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 Ag 3533 3257 0.00      
2 Ag 2288 2109 0.00      
3 Ag 1226 1131 0.00      
4 Ag 964 888 0.00      
5 Ag 260 239 0.00      
6 Au 995 918 128.35      
7 Au 256 236 0.12      
8 Bg 676 623 0.00      
9 Bu 3534 3257 13.91      
10 Bu 1814 1672 188.49      
11 Bu 1211 1116 361.10      
12 Bu 295 272 6.83      

Unscaled Zero Point Vibrational Energy (zpe) 8525.1 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 7858.4 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 CISD/cc-pVDZ
ABC
9.33404 0.14108 0.13898

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.213 -0.616 0.000
C2 -0.213 0.616 0.000
N3 0.213 -1.862 0.000
N4 -0.213 1.862 0.000
H5 1.173 -2.221 0.000
H6 -1.173 2.221 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.30291.24662.51421.87103.1577
C21.30292.51421.24663.15771.8710
N31.24662.51423.74871.02524.3126
N42.51421.24663.74874.31261.0252
H51.87103.15771.02524.31265.0245
H63.15771.87104.31261.02525.0245

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 160.905 C1 N3 H5 110.511
C2 C1 N3 160.905 C2 N4 H6 110.511
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability