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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CID/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/Def2TZVPP
 hartrees
Energy at 0K-94.425418
Energy at 298.15K 
HF Energy-94.072160
Nuclear repulsion energy33.188003
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 CID/Def2TZVPP
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' 3579 3579 0.72      
2 A' 3238 3238 26.37      
3 A' 3140 3140 33.94      
4 A' 1778 1778 19.67      
5 A' 1543 1543 8.05      
6 A' 1421 1421 40.89      
7 A' 1106 1106 37.04      
8 A" 1204 1204 45.59      
9 A" 1144 1144 15.76      

Unscaled Zero Point Vibrational Energy (zpe) 9076.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9076.3 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 CID/Def2TZVPP
ABC
6.70079 1.18186 1.00466

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.581 0.000
N2 0.056 -0.679 0.000
H3 -0.840 1.193 0.000
H4 1.003 1.105 0.000
H5 -0.891 -1.035 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.25971.08571.08181.8729
N21.25972.07562.01901.0118
H31.08572.07561.84522.2286
H41.08182.01901.84522.8572
H51.87291.01182.22862.8572

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.604 N2 C1 H3 124.330
N2 C1 H4 118.957 H3 C1 H4 116.714
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability