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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-94.363326
Energy at 298.15K 
HF Energy-94.034122
Nuclear repulsion energy32.796846
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 QCISD/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' 3506 3301 5.76      
2 A' 3233 3044 38.79      
3 A' 3125 2942 39.19      
4 A' 1733 1632 16.89      
5 A' 1528 1439 3.85      
6 A' 1412 1330 40.11      
7 A' 1096 1032 37.33      
8 A" 1186 1116 49.50      
9 A" 1099 1034 9.66      

Unscaled Zero Point Vibrational Energy (zpe) 8959.0 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 8434.0 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 QCISD/6-31G**
ABC
6.60787 1.14994 0.97949

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.589 0.000
N2 0.056 -0.690 0.000
H3 -0.835 1.218 0.000
H4 1.010 1.110 0.000
H5 -0.907 -1.033 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27901.09141.08651.8863
N21.27902.10642.03711.0223
H31.09142.10641.84822.2525
H41.08652.03711.84822.8751
H51.88631.02232.25252.8751

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.600 N2 C1 H3 125.215
N2 C1 H4 118.665 H3 C1 H4 116.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability