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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-94.359765
Energy at 298.15K 
HF Energy-94.034427
Nuclear repulsion energy32.858944
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 CCD/6-31G**
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' 3522 3302 4.74      
2 A' 3247 3045 37.52      
3 A' 3141 2945 34.45      
4 A' 1753 1643 14.25      
5 A' 1539 1443 2.87      
6 A' 1417 1329 38.51      
7 A' 1101 1032 37.17      
8 A" 1195 1120 49.15      
9 A" 1106 1037 11.08      

Unscaled Zero Point Vibrational Energy (zpe) 9009.5 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 8447.3 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 CCD/6-31G**
ABC
6.61718 1.15540 0.98365

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.588 0.000
N2 0.056 -0.688 0.000
H3 -0.836 1.214 0.000
H4 1.009 1.109 0.000
H5 -0.906 -1.032 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27571.09041.08591.8838
N21.27572.10142.03421.0216
H31.09042.10141.84742.2477
H41.08592.03421.84742.8723
H51.88381.02162.24772.8723

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.674 N2 C1 H3 125.098
N2 C1 H4 118.719 H3 C1 H4 116.183
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability