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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-94.540261
Energy at 298.15K 
HF Energy-94.434567
Nuclear repulsion energy32.822265
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=FULLultrafine/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' 3487 3487 1.33      
2 A' 3202 3202 28.76      
3 A' 3086 3086 46.22      
4 A' 1707 1707 21.13      
5 A' 1510 1510 5.52      
6 A' 1382 1382 31.42      
7 A' 1079 1079 37.53      
8 A" 1170 1170 57.33      
9 A" 1102 1102 13.57      

Unscaled Zero Point Vibrational Energy (zpe) 8861.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8861.9 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=FULLultrafine/6-31+G**
ABC
6.60242 1.15288 0.98149

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 -0.687 0.000
H3 -0.841 1.213 0.000
H4 1.011 1.110 0.000
H5 -0.902 -1.044 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27641.09341.08771.8933
N21.27642.10212.03541.0222
H31.09342.10211.85512.2584
H41.08772.03541.85512.8808
H51.89331.02222.25842.8808

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.425 N2 C1 H3 124.833
N2 C1 H4 118.631 H3 C1 H4 116.536
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability