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: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-186.586442
Energy at 298.15K 
HF Energy-185.745088
Nuclear repulsion energy89.236325
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=FULL/aug-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 3418 3313        
2 Ag 2069 2006        
3 Ag 1158 1122        
4 Ag 909 881        
5 Ag 330 320        
6 Au 941 912        
7 Au 254 246        
8 Bg 690 668        
9 Bu 3417 3312        
10 Bu 1689 1637        
11 Bu 1119 1084        
12 Bu 281 272        

Unscaled Zero Point Vibrational Energy (zpe) 8137.3 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 7887.5 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=FULL/aug-cc-pVTZ
ABC
8.52750 0.14210 0.13977

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.278 -0.591 0.000
C2 -0.278 0.591 0.000
N3 0.278 -1.844 0.000
N4 -0.278 1.844 0.000
H5 1.227 -2.224 0.000
H6 -1.227 2.224 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.30671.25242.49761.88843.1922
C21.30672.49761.25243.19221.8884
N31.25242.49763.72901.02224.3371
N42.49761.25243.72904.33711.0222
H51.88843.19221.02224.33715.0798
H63.19221.88844.33711.02225.0798

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 154.816 C1 N3 H5 111.846
C2 C1 N3 154.816 C2 N4 H6 111.846
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability