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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-186.346664
Energy at 298.15K 
HF Energy-185.719824
Nuclear repulsion energy89.141982
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 CCSD/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 3449 3449 0.00      
2 Ag 2141 2141 0.00      
3 Ag 1200 1200 0.00      
4 Ag 922 922 0.00      
5 Ag 289 289 0.00      
6 Au 966 966 124.29      
7 Au 246 246 0.01      
8 Bg 675 675 0.00      
9 Bu 3450 3450 6.25      
10 Bu 1736 1736 127.94      
11 Bu 1176 1176 377.89      
12 Bu 283 283 5.89      

Unscaled Zero Point Vibrational Energy (zpe) 8265.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8265.8 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 CCSD/6-311G**
ABC
8.59763 0.14144 0.13915

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.262 -0.600 0.000
C2 -0.262 0.600 0.000
N3 0.262 -1.852 0.000
N4 -0.262 1.852 0.000
H5 1.222 -2.210 0.000
H6 -1.222 2.210 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.31011.25182.50781.87433.1783
C21.31012.50781.25183.17831.8743
N31.25182.50783.74111.02464.3248
N42.50781.25183.74114.32481.0246
H51.87433.17831.02464.32485.0510
H63.17831.87434.32481.02465.0510

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 156.406 C1 N3 H5 110.447
C2 C1 N3 156.406 C2 N4 H6 110.447
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability