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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-186.290422
Energy at 298.15K 
HF Energy-185.689487
Nuclear repulsion energy88.463877
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-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 3419 3239 0.00      
2 Ag 2095 1985 0.00      
3 Ag 1195 1132 0.00      
4 Ag 922 873 0.00      
5 Ag 307 290 0.00      
6 Au 950 899 116.95      
7 Au 240 227 0.00      
8 Bg 682 646 0.00      
9 Bu 3420 3240 5.07      
10 Bu 1736 1645 125.78      
11 Bu 1165 1103 391.26      
12 Bu 283 269 5.53      

Unscaled Zero Point Vibrational Energy (zpe) 8207.0 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 7774.5 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-pVDZ
ABC
7.76643 0.14023 0.13774

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.304 -0.592 0.000
C2 -0.304 0.592 0.000
N3 0.304 -1.852 0.000
N4 -0.304 1.852 0.000
H5 1.276 -2.203 0.000
H6 -1.276 2.203 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.33121.26012.51901.88153.2108
C21.33122.51901.26013.21081.8815
N31.26012.51903.75431.03374.3523
N42.51901.26013.75434.35231.0337
H51.88153.21081.03374.35235.0919
H63.21081.88154.35231.03375.0919

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 152.858 C1 N3 H5 109.828
C2 C1 N3 152.858 C2 N4 H6 109.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability