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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31+G**
 hartrees
Energy at 0K-94.372516
Energy at 298.15K-94.375504
HF Energy-94.039243
Nuclear repulsion energy32.905099
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=FULL/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' 3562 3318 1.57      
2 A' 3274 3050 27.32      
3 A' 3161 2945 34.87      
4 A' 1756 1636 17.35      
5 A' 1542 1436 4.07      
6 A' 1417 1321 28.51      
7 A' 1099 1024 36.57      
8 A" 1191 1110 54.75      
9 A" 1112 1036 14.31      

Unscaled Zero Point Vibrational Energy (zpe) 9057.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8437.9 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=FULL/6-31+G**
ABC
6.64529 1.15778 0.98600

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.588 0.000
N2 0.056 -0.686 0.000
H3 -0.839 1.210 0.000
H4 1.003 1.115 0.000
H5 -0.894 -1.050 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27331.09001.08431.8932
N21.27332.09622.03501.0175
H31.09002.09621.84452.2604
H41.08432.03501.84452.8789
H51.89321.01752.26042.8789

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.974 N2 C1 H3 124.811
N2 C1 H4 119.133 H3 C1 H4 116.057
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability