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All results from a given calculation for HNCCNH (Ethenediimine)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-186.330529
Energy at 298.15K 
HF Energy-185.717992
Nuclear repulsion energy88.943087
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 MP2/6-311G**
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 3446 3275 0.00 578.48 0.31 0.47
2 Ag 2075 1971 0.00 5.25 0.75 0.86
3 Ag 1162 1105 0.00 32.89 0.71 0.83
4 Ag 912 867 0.00 22.04 0.23 0.37
5 Ag 317 301 0.00 4.49 0.17 0.29
6 Au 959 911 123.80 0.00 0.00 0.00
7 Au 248 235 0.03 0.00 0.75 0.86
8 Bg 699 665 0.00 4.82 0.75 0.86
9 Bu 3447 3275 18.22 0.00 0.31 0.47
10 Bu 1703 1618 83.21 0.00 0.38 0.55
11 Bu 1121 1065 404.27 0.00 0.00 0.00
12 Bu 284 270 6.83 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 8186.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 7778.7 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 MP2/6-311G**
ABC
8.16044 0.14147 0.13906

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.288 -0.590 0.000
C2 -0.288 0.590 0.000
N3 0.288 -1.847 0.000
N4 -0.288 1.847 0.000
H5 1.248 -2.207 0.000
H6 -1.248 2.207 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.31351.25712.50481.88083.1917
C21.31352.50481.25713.19171.8808
N31.25712.50483.73951.02584.3361
N42.50481.25713.73954.33611.0258
H51.88083.19171.02584.33615.0719
H63.19171.88084.33611.02585.0719

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 154.003 C1 N3 H5 110.540
C2 C1 N3 154.003 C2 N4 H6 110.540
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability