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/daug-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 CCD/daug-cc-pVDZ
 hartrees
Energy at 0K-186.319727
Energy at 298.15K 
HF Energy-185.704142
Nuclear repulsion energy88.585871
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/daug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3433 3433 0.00      
2 Ag 2118 2118 0.00      
3 Ag 1194 1194 0.00      
4 Ag 924 924 0.00      
5 Ag 311 311 0.00      
6 Au 954 954 114.81      
7 Au 242 242 0.05      
8 Bg 677 677 0.00      
9 Bu 3434 3434 17.56      
10 Bu 1735 1735 140.78      
11 Bu 1166 1166 350.06      
12 Bu 281 281 4.96      

Unscaled Zero Point Vibrational Energy (zpe) 8234.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8234.7 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/daug-cc-pVDZ
ABC
8.27097 0.13998 0.13765

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.283 -0.599 0.000
C2 -0.283 0.599 0.000
N3 0.283 -1.857 0.000
N4 -0.283 1.857 0.000
H5 1.244 -2.225 0.000
H6 -1.244 2.225 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.32471.25832.52041.88903.2103
C21.32472.52041.25833.21031.8890
N31.25832.52043.75721.02954.3584
N42.52041.25833.75724.35841.0295
H51.88903.21031.02954.35845.0985
H63.21031.88904.35841.02955.0985

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 154.721 C1 N3 H5 110.927
C2 C1 N3 154.721 C2 N4 H6 110.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability