return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2NH (Methanimine)

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-94.556285
Energy at 298.15K 
HF Energy-94.444529
Nuclear repulsion energy32.910489
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/6-311G*
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' 3462 3462 4.86      
2 A' 3163 3163 42.08      
3 A' 3053 3053 54.94      
4 A' 1707 1707 17.63      
5 A' 1513 1513 6.02      
6 A' 1407 1407 44.22      
7 A' 1100 1100 36.42      
8 A" 1189 1189 54.61      
9 A" 1096 1096 14.87      

Unscaled Zero Point Vibrational Energy (zpe) 8845.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8845.3 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 B2PLYP=FULL/6-311G*
ABC
6.60341 1.16148 0.98774

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.585 0.000
N2 0.056 -0.685 0.000
H3 -0.838 1.218 0.000
H4 1.013 1.105 0.000
H5 -0.902 -1.038 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27051.09491.08941.8852
N21.27052.10232.03011.0210
H31.09492.10231.85482.2568
H41.08942.03011.85482.8745
H51.88521.02102.25682.8745

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.240 N2 C1 H3 125.269
N2 C1 H4 118.493 H3 C1 H4 116.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability