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All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: B3PW91/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B3PW91/6-311+G(3df,2p)
 hartrees
Energy at 0K-148.782806
Energy at 298.15K-148.785208
HF Energy-148.782806
Nuclear repulsion energy60.336094
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 B3PW91/6-311+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 A 3622 3468 26.26      
2 A 1297 1242 0.00      
3 A 906 867 12.78      
4 A 716 685 91.63      
5 A 546 523 0.51      
6 B 3620 3465 151.20      
7 B 2240 2145 690.71      
8 B 905 867 428.87      
9 B 550 526 79.75      

Unscaled Zero Point Vibrational Energy (zpe) 7201.1 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 6893.6 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 B3PW91/6-311+G(3df,2p)
ABC
12.73095 0.34888 0.34888

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.018
N2 0.000 1.214 -0.079
N3 0.000 -1.214 -0.079
H4 0.616 1.766 0.501
H5 -0.616 -1.766 0.501

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.21781.21781.93151.9315
N21.21782.42791.01023.0974
N31.21782.42793.09741.0102
H41.93151.01023.09743.7399
H51.93153.09741.01023.7399

picture of diiminomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 119.916 C1 N3 H5 119.916
N2 C1 N3 170.879
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.402      
2 N -0.909      
3 N -0.909      
4 H 0.208      
5 H 0.208      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.966 1.966
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.962 4.131 0.000
y 4.131 -16.248 0.000
z 0.000 0.000 -17.467
Traceless
 xyz
x -0.104 4.131 0.000
y 4.131 0.967 0.000
z 0.000 0.000 -0.862
Polar
3z2-r2-1.725
x2-y2-0.714
xy4.131
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.990 0.231 0.000
y 0.231 6.730 0.000
z 0.000 0.000 2.963


<r2> (average value of r2) Å2
<r2> 38.767
(<r2>)1/2 6.226