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: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-186.455780
Energy at 298.15K 
HF Energy-185.744509
Nuclear repulsion energy89.526871
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 CCSD/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 3453 3250 0.00      
2 Ag 2183 2055 0.00      
3 Ag 1197 1127 0.00      
4 Ag 931 876 0.00      
5 Ag 277 261 0.00      
6 Au 970 913 120.87      
7 Au 249 234 0.08      
8 Bg 661 622 0.00      
9 Bu 3453 3250 13.14      
10 Bu 1745 1642 141.38      
11 Bu 1177 1108 378.18      
12 Bu 287 270 5.65      

Unscaled Zero Point Vibrational Energy (zpe) 8291.4 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 7803.8 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 CCSD/cc-pVTZ
ABC
9.25716 0.14200 0.13985

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.230 -0.607 0.000
C2 -0.230 0.607 0.000
N3 0.230 -1.853 0.000
N4 -0.230 1.853 0.000
H5 1.181 -2.223 0.000
H6 -1.181 2.223 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.29851.24602.50281.87513.1626
C21.29852.50281.24603.16261.8751
N31.24602.50283.73451.02054.3135
N42.50281.24603.73454.31351.0205
H51.87513.16261.02054.31355.0349
H63.16261.87514.31351.02055.0349

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 159.221 C1 N3 H5 111.256
C2 C1 N3 159.221 C2 N4 H6 111.256
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability