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/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/cc-pVTZ
 hartrees
Energy at 0K-186.561905
Energy at 298.15K 
HF Energy-185.742710
Nuclear repulsion energy89.228726
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/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 3416 3289        
2 Ag 2111 2033        
3 Ag 1167 1124        
4 Ag 910 876        
5 Ag 293 282        
6 Au 951 915        
7 Au 259 249        
8 Bg 684 659        
9 Bu 3417 3290        
10 Bu 1691 1628        
11 Bu 1136 1094        
12 Bu 288 277        

Unscaled Zero Point Vibrational Energy (zpe) 8160.7 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7857.9 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 MP4=FULL/cc-pVTZ
ABC
8.94675 0.14150 0.13929

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.249 -0.600 0.000
C2 -0.249 0.600 0.000
N3 0.249 -1.854 0.000
N4 -0.249 1.854 0.000
H5 1.201 -2.227 0.000
H6 -1.201 2.227 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.29951.25362.50411.88463.1769
C21.29952.50411.25363.17691.8846
N31.25362.50413.74111.02244.3304
N42.50411.25363.74114.33041.0224
H51.88463.17691.02244.33045.0596
H63.17691.88464.33041.02245.0596

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 157.506 C1 N3 H5 111.386
C2 C1 N3 157.506 C2 N4 H6 111.386
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability