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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD(T)=FULL/6-31G*

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(T)=FULL/6-31G*
 hartrees
Energy at 0K-94.354256
Energy at 298.15K 
HF Energy-94.025972
Nuclear repulsion energy32.633718
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(T)=FULL/6-31G*
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' 3389 3290        
2 A' 3178 3085        
3 A' 3069 2979        
4 A' 1696 1646        
5 A' 1506 1462        
6 A' 1406 1365        
7 A' 1088 1056        
8 A" 1166 1132        
9 A" 1072 1040        

Unscaled Zero Point Vibrational Energy (zpe) 8784.1 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 8526.7 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 CCSD(T)=FULL/6-31G*
ABC
6.52222 1.14009 0.97045

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.591 0.000
N2 0.057 -0.693 0.000
H3 -0.839 1.227 0.000
H4 1.017 1.113 0.000
H5 -0.914 -1.040 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28391.09861.09311.8979
N21.28392.11842.04551.0304
H31.09862.11841.85982.2681
H41.09312.04551.85982.8920
H51.89791.03042.26812.8920

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.697 N2 C1 H3 125.351
N2 C1 H4 118.536 H3 C1 H4 116.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability