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All results from a given calculation for HNCCNH (Ethenediimine)

using model chemistry: CCSD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-186.264302
Energy at 298.15K 
HF Energy-185.668894
Nuclear repulsion energy88.865573
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/6-31G*
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 3406 3216 0.00      
2 Ag 2109 1992 0.00      
3 Ag 1220 1152 0.00      
4 Ag 936 884 0.00      
5 Ag 341 322 0.00      
6 Au 963 910 144.91      
7 Au 245 232 0.06      
8 Bg 701 662 0.00      
9 Bu 3407 3217 1.31      
10 Bu 1755 1657 120.90      
11 Bu 1177 1111 432.98      
12 Bu 286 270 5.82      

Unscaled Zero Point Vibrational Energy (zpe) 8272.4 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 7811.7 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 CCSD/6-31G*
ABC
7.86214 0.14172 0.13921

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.309 -0.584 0.000
C2 -0.309 0.584 0.000
N3 0.309 -1.840 0.000
N4 -0.309 1.840 0.000
H5 1.268 -2.213 0.000
H6 -1.268 2.213 0.000

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6
C11.32171.25592.50191.89003.2108
C21.32172.50191.25593.21081.8900
N31.25592.50193.73181.02944.3488
N42.50191.25593.73184.34881.0294
H51.89003.21081.02944.34885.1006
H63.21081.89004.34881.02945.1006

picture of Ethenediimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 152.153 C1 N3 H5 111.208
C2 C1 N3 152.153 C2 N4 H6 111.208
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability