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/TZVP

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/TZVP
 hartrees
Energy at 0K-186.399413
Energy at 298.15K 
HF Energy-185.729411
Nuclear repulsion energy88.812716
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/TZVP
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 3415 3289        
2 Ag 1975 1902        
3 Ag 1165 1122        
4 Ag 897 864        
5 Ag 383 369        
6 Au 932 897        
7 Au 235 227        
8 Bg 701 675        
9 Bu 3416 3289        
10 Bu 1673 1611        
11 Bu 1114 1072        
12 Bu 286 275        

Unscaled Zero Point Vibrational Energy (zpe) 8095.5 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 7795.1 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/TZVP
ABC
7.34372 0.14240 0.13970

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.