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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CID/6-31G

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/6-31G
 hartrees
Energy at 0K-185.944849
Energy at 298.15K 
HF Energy-185.580859
Nuclear repulsion energy88.758473
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/6-31G
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 3479 3253 0.00      
2 Ag 2223 2079 0.00      
3 Ag 1222 1143 0.00      
4 Ag 956 894 0.00      
5 Ag 397 372 0.00      
6 Au 1007 942 180.09      
7 Au 241 225 0.02      
8 Bg 702 657 0.00      
9 Bu 3479 3254 1.58      
10 Bu 1783 1667 127.49      
11 Bu 1151 1077 563.57      
12 Bu 294 275 10.26      

Unscaled Zero Point Vibrational Energy (zpe) 8467.3 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 7918.6 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/6-31G
ABC
9.51403 0.13971 0.13768

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.256 -0.602 0.000
C2 -0.256 0.602 0.000
N3 0.256 -1.859 0.000
N4 -0.256 1.859 0.000
H5 1.176 -2.309 0.000
H6 -1.176 2.309 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.30761.25752.51351.93963.2439
C21.30762.51351.25753.24391.9396
N31.25752.51353.75351.02404.4075
N42.51351.25753.75354.40751.0240
H51.93963.24391.02404.40755.1827
H63.24391.93964.40751.02405.1827

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 156.965 C1 N3 H5 116.078
C2 C1 N3 156.965 C2 N4 H6 116.078
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability