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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: MP4/daug-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 MP4/daug-cc-pVDZ
 hartrees
Energy at 0K-186.363181
Energy at 298.15K 
HF Energy-185.697681
Nuclear repulsion energy87.822134
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 MP4/daug-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 3389 3389        
2 Ag 1929 1929        
3 Ag 1159 1159        
4 Ag 878 878        
5 Ag 361 361        
6 Au 912 912        
7 Au 235 235        
8 Bg 709 709        
9 Bu 3390 3390        
10 Bu 1652 1652        
11 Bu 1102 1102        
12 Bu 275 275        

Unscaled Zero Point Vibrational Energy (zpe) 7995.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7995.8 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 MP4/daug-cc-pVDZ
ABC
6.92286 0.13957 0.13681

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.182 -0.651 0.000
C2 -0.182 0.651 0.000
N3 -0.182 -1.870 0.000
N4 0.182 1.870 0.000
H5 0.636 -2.500 0.000
H6 -0.636 2.500 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.35171.27212.52071.90403.2552
C21.35172.52071.27213.25521.9040
N31.27212.52073.75741.03284.3932
N42.52071.27213.75744.39321.0328
H51.90403.25521.03284.39325.1591
H63.25521.90404.39321.03285.1591

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 147.768 C1 N3 H5 110.970
C2 C1 N3 147.768 C2 N4 H6 110.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability