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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-94.333605
Energy at 298.15K-94.336587
HF Energy-94.026776
Nuclear repulsion energy32.767827
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 CCD/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' 3438 3254 5.25      
2 A' 3204 3032 34.63      
3 A' 3100 2934 33.85      
4 A' 1743 1649 13.31      
5 A' 1528 1446 3.46      
6 A' 1417 1342 40.41      
7 A' 1099 1040 36.82      
8 A" 1187 1123 52.65      
9 A" 1096 1037 14.14      

Unscaled Zero Point Vibrational Energy (zpe) 8905.5 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8429.1 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 CCD/6-31G*
ABC
6.55609 1.15103 0.97913

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.588 0.000
N2 0.056 -0.688 0.000
H3 -0.840 1.224 0.000
H4 1.013 1.117 0.000
H5 -0.901 -1.055 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27561.09871.09321.9018
N21.27562.11092.04231.0256
H31.09872.11091.85612.2796
H41.09322.04231.85612.8951
H51.90181.02562.27962.8951

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.996 N2 C1 H3 125.346
N2 C1 H4 118.920 H3 C1 H4 115.734
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability