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All results from a given calculation for CH2NCH3 (N-methylmethanimine)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-133.544605
Energy at 298.15K 
HF Energy-133.068401
Nuclear repulsion energy72.165053
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
1.74572 0.35819 0.31442

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.068 -0.410 0.000
N2 0.000 0.560 0.000
C3 1.181 0.108 0.000
H4 -0.735 -1.455 0.000
H5 -1.693 -0.247 0.875
H6 -1.693 -0.247 -0.875
H7 1.428 -0.957 0.000
H8 2.014 0.801 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6 H7 H8
C11.44302.30861.09651.08751.08752.55553.3116
N21.44301.26482.14442.06932.06932.08302.0283
C32.30861.26482.47273.02543.02541.09281.0831
H41.09652.14442.47271.77301.77302.21973.5558
H51.08752.06933.02541.77301.75013.31833.9501
H61.08752.06933.02541.77301.75013.31833.9501
H72.55552.08301.09282.21973.31833.31831.8525
H83.31162.02831.08313.55583.95013.95011.8525

picture of N-methylmethanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 116.835 N2 C1 H4 114.536
N2 C1 H5 108.908 N2 C1 H6 108.908
N2 C3 H7 123.976 N2 C3 H8 119.306
H4 C1 H5 108.544 H4 C1 H6 108.544
H5 C1 H6 107.153 H7 C3 H8 116.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability