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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-92.950453
Energy at 298.15K 
HF Energy-92.817269
Nuclear repulsion energy31.774880
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=FULL/STO-3G
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' 3567 3170 21.08      
2 A' 3541 3148 3.71      
3 A' 3389 3012 0.15      
4 A' 1727 1535 3.75      
5 A' 1552 1380 7.07      
6 A' 1473 1309 10.89      
7 A' 1119 995 17.68      
8 A" 1255 1116 17.35      
9 A" 1052 935 7.47      

Unscaled Zero Point Vibrational Energy (zpe) 9337.5 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8300.1 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=FULL/STO-3G
ABC
6.13056 1.08362 0.92085

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.608 0.000
N2 0.060 -0.719 0.000
H3 -0.836 1.259 0.000
H4 1.035 1.127 0.000
H5 -0.979 -0.999 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32641.10801.10491.9130
N21.32642.17142.08741.0758
H31.10802.17141.87632.2623
H41.10492.08741.87632.9283
H51.91301.07582.26232.9283

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 105.087 N2 C1 H3 126.008
N2 C1 H4 118.021 H3 C1 H4 115.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability