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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-94.468080
Energy at 298.15K-94.471066
HF Energy-94.067509
Nuclear repulsion energy32.990065
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 MP2=FULL/cc-pVTZ
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' 3499 3322 0.58      
2 A' 3201 3039 24.81      
3 A' 3111 2954 38.18      
4 A' 1694 1608 10.53      
5 A' 1507 1431 4.65      
6 A' 1383 1313 39.19      
7 A' 1085 1030 38.88      
8 A" 1186 1126 47.83      
9 A" 1120 1064 11.08      

Unscaled Zero Point Vibrational Energy (zpe) 8893.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8443.3 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 MP2=FULL/cc-pVTZ
ABC
6.64520 1.16579 0.99179

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.584 0.000
N2 0.056 -0.683 0.000
H3 -0.835 1.207 0.000
H4 1.004 1.106 0.000
H5 -0.896 -1.038 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26731.08721.08271.8809
N21.26732.08952.02511.0156
H31.08722.08951.84272.2457
H41.08272.02511.84272.8651
H51.88091.01562.24572.8651

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.464 N2 C1 H3 124.929
N2 C1 H4 118.822 H3 C1 H4 116.249
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability