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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CID/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 CID/cc-pVTZ
 hartrees
Energy at 0K-186.350468
Energy at 298.15K 
HF Energy-185.747608
Nuclear repulsion energy90.411510
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 CID/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 3576 3313 0.00      
2 Ag 2349 2176 0.00      
3 Ag 1227 1137 0.00      
4 Ag 972 900 0.00      
5 Ag 298 276 0.00      
6 Au 1013 939 133.78      
7 Au 265 245 0.38      
8 Bg 674 625 0.00      
9 Bu 3577 3314 31.17      
10 Bu 1828 1694 215.27      
11 Bu 1217 1128 354.14      
12 Bu 305 283 9.83      

Unscaled Zero Point Vibrational Energy (zpe) 8650.5 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 8014.7 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 CID/cc-pVTZ
ABC
10.45405 0.14363 0.14169

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.155 -0.620 0.000
C2 -0.155 0.620 0.000
N3 0.155 -1.852 0.000
N4 -0.155 1.852 0.000
H5 1.094 -2.230 0.000
H6 -1.094 2.230 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.27861.23192.49161.86343.1118
C21.27862.49161.23193.11181.8634
N31.23192.49163.71701.01194.2688
N42.49161.23193.71704.26881.0119
H51.86343.11181.01194.26884.9675
H63.11181.86344.26881.01194.9675

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 165.934 C1 N3 H5 111.923
C2 C1 N3 165.934 C2 N4 H6 111.923
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability