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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.480077
Energy at 298.15K 
HF Energy-94.067158
Nuclear repulsion energy32.945287
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/6-311+G(3df,2p)
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' 3510 3309 1.36      
2 A' 3212 3028 19.75      
3 A' 3104 2926 37.39      
4 A' 1685 1588 12.29      
5 A' 1499 1413 6.20      
6 A' 1370 1292 34.45      
7 A' 1074 1012 38.08      
8 A" 1171 1104 44.48      
9 A" 1099 1036 14.59      

Unscaled Zero Point Vibrational Energy (zpe) 8862.1 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 8354.3 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/6-311+G(3df,2p)
ABC
6.62827 1.16272 0.98919

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.587 0.000
N2 0.056 -0.685 0.000
H3 -0.841 1.203 0.000
H4 1.008 1.106 0.000
H5 -0.899 -1.038 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27191.08861.08421.8851
N21.27192.09042.02821.0186
H31.08862.09041.85192.2418
H41.08422.02821.85192.8697
H51.88511.01862.24182.8697

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.284 N2 C1 H3 124.466
N2 C1 H4 118.608 H3 C1 H4 116.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability