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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (methyleneaminomethylene)

using model chemistry: B2PLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-132.432324
Energy at 298.15K-132.434829
HF Energy-132.326390
Nuclear repulsion energy60.451183
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 B2PLYP/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 A' 3207 3207 2.21      
2 A' 3167 3167 9.71      
3 A' 2012 2012 186.31      
4 A' 1531 1531 5.88      
5 A' 1204 1204 7.41      
6 A' 887 887 437.63      
7 A' 715 715 119.02      
8 A' 478 478 19.32      
9 A" 3320 3320 6.74      
10 A" 1181 1181 5.94      
11 A" 965 965 8.92      
12 A" 361 361 8.18      

Unscaled Zero Point Vibrational Energy (zpe) 9513.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9513.8 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 B2PLYP/6-31G
ABC
6.81822 0.34333 0.33590

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.241 -1.173 0.000
N2 0.000 0.103 0.000
C3 -0.397 1.266 0.000
H4 0.334 -1.700 0.939
H5 0.334 -1.700 -0.939
H6 0.273 2.127 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.29862.52081.08131.08133.3001
N21.29861.22872.06052.06052.0422
C32.52081.22873.19593.19591.0915
H41.08132.06053.19591.87903.9412
H51.08132.06053.19591.87903.9412
H63.30012.04221.09153.94123.9412

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.805 N2 C1 H4 119.671
N2 C1 H5 119.671 N2 C3 H6 123.225
H4 C1 H5 120.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.168      
2 N -0.278      
3 C -0.034      
4 H 0.162      
5 H 0.162      
6 H 0.155      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.385 -0.346 0.000 1.427
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.983 1.885 0.000
y 1.885 -15.622 0.000
z 0.000 0.000 -17.147
Traceless
 xyz
x -4.599 1.885 0.000
y 1.885 3.444 0.000
z 0.000 0.000 1.155
Polar
3z2-r22.310
x2-y2-5.362
xy1.885
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.374 -1.590 0.000
y -1.590 8.568 0.000
z 0.000 0.000 2.415


<r2> (average value of r2) Å2
<r2> 42.796
(<r2>)1/2 6.542