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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: MP2=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-186.405592
Energy at 298.15K 
HF Energy-185.718681
Nuclear repulsion energy89.030763
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 MP2=FULL/6-311G**
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 3451 3274 0.00 581.99 0.31 0.47
2 Ag 2094 1986 0.00 5.28 0.75 0.86
3 Ag 1163 1103 0.00 32.72 0.71 0.83
4 Ag 915 868 0.00 21.98 0.23 0.38
5 Ag 310 294 0.00 4.42 0.18 0.31
6 Au 961 912 124.21 0.00 0.00 0.00
7 Au 250 237 0.02 0.00 0.75 0.86
8 Bg 697 661 0.00 4.54 0.75 0.86
9 Bu 3452 3274 17.65 0.00 0.31 0.47
10 Bu 1708 1620 83.59 0.00 0.38 0.55
11 Bu 1123 1066 399.18 0.00 0.00 0.00
12 Bu 284 269 6.91 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 8203.3 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7781.6 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 MP2=FULL/6-311G**
ABC
8.35585 0.14151 0.13915

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.277 -0.593 0.000
C2 -0.277 0.593 0.000
N3 0.277 -1.849 0.000
N4 -0.277 1.849 0.000
H5 1.237 -2.211 0.000
H6 -1.237 2.211 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.30981.25592.50461.88053.1866
C21.30982.50461.25593.18661.8805
N31.25592.50463.73971.02524.3330
N42.50461.25593.73974.33301.0252
H51.88053.18661.02524.33305.0662
H63.18661.88054.33301.02525.0662

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 154.951 C1 N3 H5 110.652
C2 C1 N3 154.951 C2 N4 H6 110.652
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability