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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at QCISD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-186.590251
Energy at 298.15K 
HF Energy-185.741425
Nuclear repulsion energy89.236194
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 QCISD(T)=FULL/6-311+G(3df,2p)
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 3438 3438        
2 Ag 2078 2078        
3 Ag 1171 1171        
4 Ag 911 911        
5 Ag 294 294        
6 Au 942 942        
7 Au 244 244        
8 Bg 669 669        
9 Bu 3438 3438        
10 Bu 1705 1705        
11 Bu 1137 1137        
12 Bu 276 276        

Unscaled Zero Point Vibrational Energy (zpe) 8151.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8151.3 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 QCISD(T)=FULL/6-311+G(3df,2p)
ABC
8.64147 0.14191 0.13962

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.272 -0.595 0.000
C2 -0.272 0.595 0.000
N3 0.272 -1.846 0.000
N4 -0.272 1.846 0.000
H5 1.221 -2.227 0.000
H6 -1.221 2.227 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.30801.25092.50031.88823.1926
C21.30802.50031.25093.19261.8882
N31.25092.50033.73121.02264.3380
N42.50031.25093.73124.33801.0226
H51.88823.19261.02264.33805.0799
H63.19261.88824.33801.02265.0799

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 155.409 C1 N3 H5 111.917
C2 C1 N3 155.409 C2 N4 H6 111.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability