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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-94.453035
Energy at 298.15K 
HF Energy-94.067763
Nuclear repulsion energy33.029205
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/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' 3517 3323 0.40      
2 A' 3198 3021 27.14      
3 A' 3100 2929 33.00      
4 A' 1739 1642 13.61      
5 A' 1514 1431 5.82      
6 A' 1407 1329 40.30      
7 A' 1090 1030 35.44      
8 A" 1190 1125 45.23      
9 A" 1113 1052 16.16      

Unscaled Zero Point Vibrational Energy (zpe) 8934.1 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 8440.0 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 MP3/cc-pVTZ
ABC
6.63435 1.17044 0.99492

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.584 0.000
N2 0.056 -0.683 0.000
H3 -0.842 1.200 0.000
H4 1.007 1.108 0.000
H5 -0.899 -1.031 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26711.08881.08511.8766
N21.26712.08592.02721.0166
H31.08882.08591.85082.2317
H41.08512.02721.85082.8645
H51.87661.01662.23172.8645

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.033 N2 C1 H3 124.431
N2 C1 H4 118.845 H3 C1 H4 116.724
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability