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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-186.452125
Energy at 298.15K 
HF Energy-185.744980
Nuclear repulsion energy89.708568
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 MP3/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 3489 3296 0.00      
2 Ag 2194 2073 0.00      
3 Ag 1204 1138 0.00      
4 Ag 942 890 0.00      
5 Ag 287 271 0.00      
6 Au 980 926 122.61      
7 Au 251 237 0.07      
8 Bg 669 632 0.00      
9 Bu 3490 3297 19.27      
10 Bu 1770 1672 143.04      
11 Bu 1180 1115 371.82      
12 Bu 291 275 5.80      

Unscaled Zero Point Vibrational Energy (zpe) 8374.0 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 7910.9 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 MP3/cc-pVTZ
ABC
9.21960 0.14265 0.14047

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.235 -0.605 0.000
C2 -0.235 0.605 0.000
N3 0.235 -1.848 0.000
N4 -0.235 1.848 0.000
H5 1.184 -2.217 0.000
H6 -1.184 2.217 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.29781.24292.49731.87053.1583
C21.29782.49731.24293.15831.8705
N31.24292.49733.72541.01844.3051
N42.49731.24293.72544.30511.0184
H51.87053.15831.01844.30515.0263
H63.15831.87054.30511.01845.0263

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 158.775 C1 N3 H5 111.236
C2 C1 N3 158.775 C2 N4 H6 111.236
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability