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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-184.994212
Energy at 298.15K 
HF Energy-184.631822
Nuclear repulsion energy89.286073
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 CISD/3-21G*
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 3322 3105 0.00      
2 Ag 2362 2207 0.00      
3 Ag 1223 1143 0.00      
4 Ag 951 888 0.00      
5 Ag 338 316 0.00      
6 Au 1026 958 159.15      
7 Au 290 271 0.01      
8 Bg 801 748 0.00      
9 Bu 3323 3105 7.63      
10 Bu 1779 1663 102.41      
11 Bu 1217 1137 497.92      
12 Bu 310 289 41.67      

Unscaled Zero Point Vibrational Energy (zpe) 8470.6 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7914.9 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 CISD/3-21G*
ABC
10.76765 0.13962 0.13783

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.004 -0.639 0.000
C2 -0.004 0.639 0.000
N3 -0.004 -1.887 0.000
N4 0.004 1.887 0.000
H5 0.922 -2.346 0.000
H6 -0.922 2.346 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.27721.24842.52551.93833.1251
C21.27722.52551.24843.12511.9383
N31.24842.52553.77381.03374.3313
N42.52551.24843.77384.33131.0337
H51.93833.12511.03374.33135.0414
H63.12511.93834.33131.03375.0414

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 179.194 C1 N3 H5 115.969
C2 C1 N3 179.194 C2 N4 H6 115.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability