return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-94.540259
Energy at 298.15K 
HF Energy-94.434566
Nuclear repulsion energy32.821950
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 B2PLYP=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' 3485 3314 1.33      
2 A' 3201 3044 28.91      
3 A' 3085 2934 46.45      
4 A' 1707 1624 21.16      
5 A' 1510 1436 5.53      
6 A' 1382 1314 31.37      
7 A' 1078 1025 37.62      
8 A" 1170 1113 57.28      
9 A" 1103 1048 13.50      

Unscaled Zero Point Vibrational Energy (zpe) 8860.3 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 8426.2 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 B2PLYP=FULL/6-31+G**
ABC
6.60507 1.15276 0.98146

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.589 0.000
N2 0.056 -0.688 0.000
H3 -0.841 1.214 0.000
H4 1.011 1.111 0.000
H5 -0.902 -1.044 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27621.09351.08791.8932
N21.27622.10242.03601.0223
H31.09352.10241.85442.2589
H41.08792.03601.85442.8813
H51.89321.02232.25892.8813

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.421 N2 C1 H3 124.867
N2 C1 H4 118.689 H3 C1 H4 116.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability