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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVTZ
 hartrees
Energy at 0K-94.485901
Energy at 298.15K 
HF Energy-94.067871
Nuclear repulsion energy33.064713
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-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' 3500 3319 0.47      
2 A' 3180 3015 26.49      
3 A' 3101 2940 37.41      
4 A' 1732 1642 13.89      
5 A' 1518 1439 6.45      
6 A' 1405 1332 40.74      
7 A' 1096 1039 36.82      
8 A" 1189 1127 46.81      
9 A" 1127 1068 13.17      

Unscaled Zero Point Vibrational Energy (zpe) 8923.4 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 8460.3 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-pVTZ
ABC
6.66931 1.17183 0.99671

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.584 0.000
N2 0.056 -0.682 0.000
H3 -0.839 1.199 0.000
H4 1.005 1.105 0.000
H5 -0.897 -1.033 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26631.08571.08221.8774
N21.26632.08322.02361.0159
H31.08572.08321.84552.2332
H41.08222.02361.84552.8619
H51.87741.01592.23322.8619

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.221 N2 C1 H3 124.502
N2 C1 H4 118.799 H3 C1 H4 116.699
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability