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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.596756
Energy at 298.15K 
HF Energy-94.462573
Nuclear repulsion energy32.990269
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/6-311+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' 3475 3475 0.60      
2 A' 3158 3158 25.15      
3 A' 3057 3057 45.43      
4 A' 1695 1695 17.50      
5 A' 1497 1497 7.66      
6 A' 1374 1374 38.54      
7 A' 1076 1076 36.79      
8 A" 1168 1168 44.88      
9 A" 1102 1102 16.10      

Unscaled Zero Point Vibrational Energy (zpe) 8801.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8801.4 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/6-311+G(3df,2p)
ABC
6.64615 1.16659 0.99240

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.585 0.000
N2 0.056 -0.682 0.000
H3 -0.842 1.204 0.000
H4 1.008 1.108 0.000
H5 -0.896 -1.046 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26751.09051.08601.8887
N21.26752.08902.02791.0190
H31.09052.08901.85232.2506
H41.08602.02791.85232.8750
H51.88871.01902.25062.8750

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.915 N2 C1 H3 124.558
N2 C1 H4 118.797 H3 C1 H4 116.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability