return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-186.256892
Energy at 298.15K 
HF Energy-185.669723
Nuclear repulsion energy89.000074
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/6-31G*
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 3414 3231 0.00      
2 Ag 2144 2030 0.00      
3 Ag 1225 1160 0.00      
4 Ag 946 895 0.00      
5 Ag 340 322 0.00      
6 Au 972 920 145.81      
7 Au 247 233 0.11      
8 Bg 698 661 0.00      
9 Bu 3415 3232 1.45      
10 Bu 1772 1677 107.48      
11 Bu 1185 1121 402.16      
12 Bu 290 274 6.01      

Unscaled Zero Point Vibrational Energy (zpe) 8323.5 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 7878.1 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 CCD/6-31G*
ABC
8.06172 0.14188 0.13943

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.297 -0.588 0.000
C2 -0.297 0.588 0.000
N3 0.297 -1.842 0.000
N4 -0.297 1.842 0.000
H5 1.257 -2.213 0.000
H6 -1.257 2.213 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.31691.25382.50081.88753.2027
C21.31692.50081.25383.20271.8875
N31.25382.50083.73071.02924.3419
N42.50081.25383.73074.34191.0292
H51.88753.20271.02924.34195.0897
H63.20271.88754.34191.02925.0897

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 153.210 C1 N3 H5 111.153
C2 C1 N3 153.210 C2 N4 H6 111.153
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability