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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: B2PLYP=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-132.522577
Energy at 298.15K-132.525078
HF Energy-132.376108
Nuclear repulsion energy60.880422
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=FULL/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' 3205 3040 1.68      
2 A' 3145 2983 16.12      
3 A' 2033 1928 195.70      
4 A' 1529 1450 1.95      
5 A' 1234 1170 10.48      
6 A' 929 881 375.59      
7 A' 678 643 87.63      
8 A' 493 467 22.46      
9 A" 3313 3142 3.72      
10 A" 1165 1104 5.89      
11 A" 974 924 8.01      
12 A" 358 339 3.88      

Unscaled Zero Point Vibrational Energy (zpe) 9527.3 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 9035.7 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 B2PLYP=FULL/6-31G*
ABC
6.56079 0.34988 0.34268

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.189 -1.169 0.000
N2 0.000 0.101 0.000
C3 -0.349 1.274 0.000
H4 0.267 -1.695 0.942
H5 0.267 -1.695 -0.942
H6 0.424 2.047 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28402.50161.08211.08213.2242
N21.28401.22382.04572.04571.9914
C32.50161.22383.17533.17531.0928
H41.08212.04573.17531.88493.8618
H51.08212.04573.17531.88493.8618
H63.22421.99141.09283.86183.8618

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.916 N2 C1 H4 119.432
N2 C1 H5 119.432 N2 C3 H6 118.434
H4 C1 H5 121.136
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability