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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD=FULL/cc-pVQZ

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=FULL/cc-pVQZ
 hartrees
Energy at 0K-94.542202
Energy at 298.15K 
HF Energy-94.075164
Nuclear repulsion energy33.097098
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=FULL/cc-pVQZ
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' 3505 3505 0.48      
2 A' 3189 3189 24.28      
3 A' 3091 3091 35.73      
4 A' 1731 1731 15.00      
5 A' 1511 1511 7.21      
6 A' 1400 1400 40.40      
7 A' 1090 1090 36.75      
8 A" 1183 1183 44.69      
9 A" 1113 1113 15.02      

Unscaled Zero Point Vibrational Energy (zpe) 8906.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8906.1 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=FULL/cc-pVQZ
ABC
6.67106 1.17485 0.99893

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.583 0.000
N2 0.056 -0.681 0.000
H3 -0.842 1.196 0.000
H4 1.005 1.106 0.000
H5 -0.894 -1.037 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26411.08681.08291.8780
N21.26412.08032.02291.0146
H31.08682.08031.84842.2331
H41.08292.02291.84842.8628
H51.87801.01462.23312.8628

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.534 N2 C1 H3 124.302
N2 C1 H4 118.861 H3 C1 H4 116.837
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability