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: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-186.009628
Energy at 298.15K 
HF Energy-185.574874
Nuclear repulsion energy87.779937
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 QCISD/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 3346 3225 0.00      
2 Ag 2050 1976 0.00      
3 Ag 1196 1152 0.00      
4 Ag 909 876 0.00      
5 Ag 378 365 0.00      
6 Au 954 919 164.84      
7 Au 229 220 0.07      
8 Bg 695 669 0.00      
9 Bu 3349 3227 1.93      
10 Bu 1686 1625 78.60      
11 Bu 1121 1081 558.93      
12 Bu 288 278 8.38      

Unscaled Zero Point Vibrational Energy (zpe) 8100.7 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 7805.8 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 QCISD/6-31G
ABC
8.23117 0.13793 0.13566

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.310 -0.588 0.000
C2 -0.310 0.588 0.000
N3 0.310 -1.863 0.000
N4 -0.310 1.863 0.000
H5 1.245 -2.303 0.000
H6 -1.245 2.303 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.32951.27462.52781.95293.2823
C21.32952.52781.27463.28231.9529
N31.27462.52783.77641.03304.4460
N42.52781.27463.77644.44601.0330
H51.95293.28231.03304.44605.2352
H63.28231.95294.44601.03305.2352

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 152.189 C1 N3 H5 115.222
C2 C1 N3 152.189 C2 N4 H6 115.222
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability