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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CID/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 CID/daug-cc-pVTZ
 hartrees
Energy at 0K-94.429487
Energy at 298.15K 
HF Energy-94.070373
Nuclear repulsion energy33.162276
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 CID/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' 3571 3571 1.49      
2 A' 3232 3232 22.80      
3 A' 3134 3134 34.34      
4 A' 1771 1771 20.60      
5 A' 1534 1534 8.82      
6 A' 1415 1415 39.46      
7 A' 1102 1102 35.79      
8 A" 1198 1198 45.15      
9 A" 1142 1142 15.80      

Unscaled Zero Point Vibrational Energy (zpe) 9049.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9049.7 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 CID/daug-cc-pVTZ
ABC
6.69414 1.17981 1.00303

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.582 0.000
N2 0.056 -0.679 0.000
H3 -0.842 1.193 0.000
H4 1.003 1.106 0.000
H5 -0.891 -1.038 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26081.08621.08231.8760
N21.26082.07642.02021.0126
H31.08622.07641.84692.2316
H41.08232.02021.84692.8602
H51.87601.01262.23162.8602

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.748 N2 C1 H3 124.264
N2 C1 H4 118.938 H3 C1 H4 116.798
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability