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All results from a given calculation for CH2NH (Methanimine)

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

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/6-31+G**
 hartrees
Energy at 0K-94.366765
Energy at 298.15K 
HF Energy-94.038948
Nuclear repulsion energy32.831937
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/6-31+G**
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' 3529 3325 2.03      
2 A' 3252 3065 27.91      
3 A' 3140 2959 36.24      
4 A' 1741 1640 15.63      
5 A' 1532 1443 3.47      
6 A' 1410 1329 28.17      
7 A' 1094 1031 36.21      
8 A" 1183 1114 53.76      
9 A" 1105 1041 13.69      

Unscaled Zero Point Vibrational Energy (zpe) 8992.7 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 8473.8 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/6-31+G**
ABC
6.61156 1.15290 0.98171

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.589 0.000
N2 0.057 -0.688 0.000
H3 -0.841 1.209 0.000
H4 1.008 1.112 0.000
H5 -0.903 -1.038 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27761.09041.08521.8890
N21.27762.09842.03581.0212
H31.09042.09841.85122.2473
H41.08522.03581.85122.8760
H51.88901.02122.24732.8760

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.018 N2 C1 H3 124.604
N2 C1 H4 118.771 H3 C1 H4 116.626
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability