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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/TZVP
 hartrees
Energy at 0K-94.404384
Energy at 298.15K 
HF Energy-94.063540
Nuclear repulsion energy32.911460
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 CCSD/TZVP
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' 3471 3313 3.20      
2 A' 3198 3052 31.14      
3 A' 3095 2954 37.40      
4 A' 1716 1638 14.36      
5 A' 1524 1454 4.84      
6 A' 1414 1349 31.09      
7 A' 1096 1046 34.81      
8 A" 1176 1123 47.97      
9 A" 1099 1049 10.09      

Unscaled Zero Point Vibrational Energy (zpe) 8894.6 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 8489.1 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 CCSD/TZVP
ABC
6.58370 1.16227 0.98787

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.586 0.000
N2 0.057 -0.686 0.000
H3 -0.841 1.207 0.000
H4 1.010 1.108 0.000
H5 -0.906 -1.027 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27251.09141.08671.8789
N21.27252.09522.03191.0215
H31.09142.09521.85352.2351
H41.08672.03191.85352.8690
H51.87891.02152.23512.8690

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.504 N2 C1 H3 124.658
N2 C1 H4 118.713 H3 C1 H4 116.629
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability