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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-94.551850
Energy at 298.15K 
HF Energy-94.432835
Nuclear repulsion energy32.924674
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 B2PLYP=FULLultrafine/6-31G(2df,p)
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' 3475 3475 0.67      
2 A' 3172 3172 32.49      
3 A' 3071 3071 39.42      
4 A' 1709 1709 17.37      
5 A' 1504 1504 4.52      
6 A' 1379 1379 44.65      
7 A' 1077 1077 37.34      
8 A" 1181 1181 43.77      
9 A" 1099 1099 10.12      

Unscaled Zero Point Vibrational Energy (zpe) 8833.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8833.0 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 B2PLYP=FULLultrafine/6-31G(2df,p)
ABC
6.62218 1.16191 0.98847

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.585 0.000
N2 0.056 -0.685 0.000
H3 -0.836 1.217 0.000
H4 1.011 1.108 0.000
H5 -0.902 -1.038 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26991.09341.08931.8845
N21.26992.10072.03191.0210
H31.09342.10071.85072.2556
H41.08932.03191.85072.8753
H51.88451.02102.25562.8753

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.220 N2 C1 H3 125.301
N2 C1 H4 118.728 H3 C1 H4 115.971
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability