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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-94.372041
Energy at 298.15K 
HF Energy-94.047850
Nuclear repulsion energy32.788587
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 QCISD/6-311G*
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' 3455 3308 5.84      
2 A' 3158 3023 36.40      
3 A' 3051 2921 42.76      
4 A' 1709 1636 14.16      
5 A' 1506 1442 6.26      
6 A' 1423 1363 41.72      
7 A' 1101 1055 33.60      
8 A" 1184 1133 53.29      
9 A" 1086 1040 15.31      

Unscaled Zero Point Vibrational Energy (zpe) 8836.7 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 8460.2 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 QCISD/6-311G*
ABC
6.54832 1.15273 0.98019

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.588 0.000
N2 0.056 -0.689 0.000
H3 -0.842 1.219 0.000
H4 1.016 1.110 0.000
H5 -0.906 -1.035 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27671.09791.09261.8868
N21.27672.10842.03881.0226
H31.09792.10841.86182.2545
H41.09262.03881.86182.8802
H51.88681.02262.25452.8802

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.800 N2 C1 H3 125.055
N2 C1 H4 118.541 H3 C1 H4 116.405
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability