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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCD/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/daug-cc-pVTZ
 hartrees
Energy at 0K-94.460820
Energy at 298.15K 
HF Energy-94.069762
Nuclear repulsion energy32.980984
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 CCD/daug-cc-pVTZ
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' 3489 3489 1.02      
2 A' 3179 3179 22.21      
3 A' 3080 3080 33.80      
4 A' 1724 1724 14.55      
5 A' 1503 1503 6.36      
6 A' 1394 1394 37.37      
7 A' 1084 1084 34.28      
8 A" 1174 1174 42.30      
9 A" 1104 1104 16.73      

Unscaled Zero Point Vibrational Energy (zpe) 8865.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8865.5 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 CCD/daug-cc-pVTZ
ABC
6.61424 1.16715 0.99209

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.585 0.000
N2 0.056 -0.683 0.000
H3 -0.844 1.200 0.000
H4 1.009 1.108 0.000
H5 -0.898 -1.038 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26871.09061.08661.8831
N21.26872.08772.02911.0185
H31.09062.08771.85552.2384
H41.08662.02911.85552.8711
H51.88311.01852.23842.8711

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.360 N2 C1 H3 124.309
N2 C1 H4 118.775 H3 C1 H4 116.916
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability