return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-94.194222
Energy at 298.15K 
HF Energy-93.991302
Nuclear repulsion energy32.002334
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/SDD
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' 3375 3258 17.58      
2 A' 3210 3099 35.61      
3 A' 3064 2958 58.94      
4 A' 1620 1563 2.28      
5 A' 1466 1415 0.99      
6 A' 1341 1295 39.39      
7 A' 1075 1038 49.86      
8 A" 1171 1130 69.55      
9 A" 1093 1055 18.81      

Unscaled Zero Point Vibrational Energy (zpe) 8707.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 8405.6 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/SDD
ABC
6.54402 1.08020 0.92716

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.613 0.000
N2 0.055 -0.705 0.000
H3 -0.843 1.253 0.000
H4 1.025 1.121 0.000
H5 -0.899 -1.116 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.31861.10311.09451.9755
N21.31862.15472.06751.0392
H31.10312.15471.87312.3701
H41.09452.06751.87312.9507
H51.97551.03922.37012.9507

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 113.299 N2 C1 H3 125.453
N2 C1 H4 117.611 H3 C1 H4 116.936
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability