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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-94.446822
Energy at 298.15K-94.449799
HF Energy-94.068995
Nuclear repulsion energy32.854202
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/aug-cc-pVTZ
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' 3474 3311 1.61      
2 A' 3195 3045 20.25      
3 A' 3088 2943 37.37      
4 A' 1669 1590 11.70      
5 A' 1487 1417 5.53      
6 A' 1366 1302 35.77      
7 A' 1069 1019 36.27      
8 A" 1162 1108 43.00      
9 A" 1091 1040 14.21      

Unscaled Zero Point Vibrational Energy (zpe) 8800.5 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 8386.0 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/aug-cc-pVTZ
ABC
6.59174 1.15598 0.98351

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.587 0.000
N2 0.056 -0.685 0.000
H3 -0.842 1.209 0.000
H4 1.007 1.113 0.000
H5 -0.895 -1.051 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27231.09201.08701.8945
N21.27232.09602.03441.0188
H31.09202.09601.85152.2610
H41.08702.03441.85152.8815
H51.89451.01882.26102.8815

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 111.071 N2 C1 H3 124.708
N2 C1 H4 118.933 H3 C1 H4 116.359
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability