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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-93.961063
Energy at 298.15K 
HF Energy-93.890526
Nuclear repulsion energy32.619834
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/3-21G
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' 3287 3129 16.90      
2 A' 3167 3015 36.66      
3 A' 3051 2905 45.96      
4 A' 1690 1609 4.97      
5 A' 1530 1456 1.05      
6 A' 1380 1314 63.71      
7 A' 1108 1054 51.45      
8 A" 1193 1136 53.52      
9 A" 1119 1065 19.11      

Unscaled Zero Point Vibrational Energy (zpe) 8762.1 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 8341.6 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/3-21G
ABC
6.70224 1.13087 0.96761

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.593 0.000
N2 0.055 -0.690 0.000
H3 -0.824 1.244 0.000
H4 1.010 1.113 0.000
H5 -0.902 -1.089 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28281.09391.08701.9348
N21.28282.12422.03961.0366
H31.09392.12421.83862.3340
H41.08702.03961.83862.9154
H51.93481.03662.33402.9154

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 112.633 N2 C1 H3 126.520
N2 C1 H4 118.550 H3 C1 H4 114.930
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability