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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/LANL2DZ
 hartrees
Energy at 0K-132.057239
Energy at 298.15K-132.059603
HF Energy-131.765095
Nuclear repulsion energy59.804482
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 MP2/LANL2DZ
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' 3220 3101 0.63      
2 A' 3174 3057 2.94      
3 A' 2038 1963 422.06      
4 A' 1489 1434 13.02      
5 A' 1141 1099 8.37      
6 A' 744 716 679.30      
7 A' 545 525 265.04      
8 A' 473 455 14.31      
9 A" 3317 3195 5.15      
10 A" 1158 1115 3.02      
11 A" 933 899 17.31      
12 A" 388 373 5.88      

Unscaled Zero Point Vibrational Energy (zpe) 9309.7 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 8966.2 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 MP2/LANL2DZ
ABC
6.97939 0.33453 0.32641

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.204 -1.207 0.000
N2 0.000 0.112 0.000
C3 -0.337 1.287 0.000
H4 0.256 -1.728 0.954
H5 0.256 -1.728 -0.954
H6 0.283 2.188 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.33452.55161.08871.08873.3960
N21.33451.22222.08892.08892.0955
C32.55161.22223.21783.21781.0938
H41.08872.08893.21781.90824.0314
H51.08872.08893.21781.90824.0314
H63.39602.09551.09384.03144.0314

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.808 N2 C1 H4 118.744
N2 C1 H5 118.744 N2 C3 H6 129.508
H4 C1 H5 122.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability