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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-186.338850
Energy at 298.15K 
HF Energy-185.720543
Nuclear repulsion energy89.280668
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 CCD/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 Ag 3462 3306 0.00      
2 Ag 2172 2075 0.00      
3 Ag 1206 1151 0.00      
4 Ag 930 888 0.00      
5 Ag 291 278 0.00      
6 Au 974 930 125.57      
7 Au 247 236 0.03      
8 Bg 673 643 0.00      
9 Bu 3462 3307 7.29      
10 Bu 1753 1675 117.73      
11 Bu 1183 1130 354.71      
12 Bu 286 273 6.28      

Unscaled Zero Point Vibrational Energy (zpe) 8319.3 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7945.7 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 CCD/6-311G**
ABC
8.75089 0.14171 0.13945

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.253 -0.603 0.000
C2 -0.253 0.603 0.000
N3 0.253 -1.852 0.000
N4 -0.253 1.852 0.000
H5 1.212 -2.209 0.000
H6 -1.212 2.209 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.30671.24952.50601.87133.1702
C21.30672.50601.24953.17021.8713
N31.24952.50603.73831.02414.3171
N42.50601.24953.73834.31711.0241
H51.87133.17021.02414.31715.0395
H63.17021.87134.31711.02415.0395

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 157.256 C1 N3 H5 110.392
C2 C1 N3 157.256 C2 N4 H6 110.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability