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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: QCISD(T)=FULL/daug-cc-pVDZ

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/daug-cc-pVDZ
 hartrees
Energy at 0K-186.370990
Energy at 298.15K 
HF Energy-185.699504
Nuclear repulsion energy88.042091
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/daug-cc-pVDZ
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 3391 3391        
2 Ag 1963 1963        
3 Ag 1172 1172        
4 Ag 891 891        
5 Ag 340 340        
6 Au 917 917        
7 Au 234 234        
8 Bg 694 694        
9 Bu 3391 3391        
10 Bu 1673 1673        
11 Bu 1125 1125        
12 Bu 271 271        

Unscaled Zero Point Vibrational Energy (zpe) 8030.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8030.1 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 QCISD(T)=FULL/daug-cc-pVDZ
ABC
7.15437 0.13988 0.13720

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/daug-cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.347 -0.577 0.000
C2 -0.347 0.577 0.000
N3 0.347 -1.845 0.000
N4 -0.347 1.845 0.000
H5 1.311 -2.212 0.000
H6 -1.311 2.212 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.34631.26782.51891.89833.2446
C21.34632.51891.26783.24461.8983
N31.26782.51893.75401.03184.3825
N42.51891.26783.75404.38251.0318
H51.89833.24461.03184.38255.1429
H63.24461.89834.38251.03185.1429

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 148.969 C1 N3 H5 110.862
C2 C1 N3 148.969 C2 N4 H6 110.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability