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All results from a given calculation for HCONH2CN2H4 (formamide aminomethanimine dimer)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-319.013247
Energy at 298.15K 
HF Energy-318.017477
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy228.320941
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(T)/6-31G*
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/6-31G*
ABC
0.18187 0.06446 0.04770

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

Point Group is C1

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at CCSD(T)/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.492      
2 N -0.924      
3 N -0.770      
4 C 0.512      
5 O -0.606      
6 C 0.356      
7 N -0.914      
8 H 0.466      
9 H 0.378      
10 H 0.143      
11 H 0.329      
12 H 0.163      
13 H 0.375      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.120 1.758 -0.477 2.138
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.047 7.319 1.819
y 7.319 -33.291 0.629
z 1.819 0.629 -39.050
Traceless
 xyz
x 15.123 7.319 1.819
y 7.319 -3.242 0.629
z 1.819 0.629 -11.881
Polar
3z2-r2-23.762
x2-y212.244
xy7.319
xz1.819
yz0.629


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 227.254
(<r2>)1/2 15.075