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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: HF/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/6-31G(2df,p)
 hartrees
Energy at 0K-94.042429
Energy at 298.15K 
HF Energy-94.042429
Nuclear repulsion energy33.416540
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 HF/6-31G(2df,p)
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' 3712 3361 0.45      
2 A' 3291 2980 41.75      
3 A' 3201 2899 38.47      
4 A' 1885 1707 36.61      
5 A' 1609 1457 12.27      
6 A' 1481 1341 51.95      
7 A' 1152 1043 39.28      
8 A" 1265 1145 54.62      
9 A" 1225 1109 9.10      

Unscaled Zero Point Vibrational Energy (zpe) 9410.0 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 8520.8 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 HF/6-31G(2df,p)
ABC
6.79474 1.19886 1.01906

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.575 0.000
N2 0.055 -0.672 0.000
H3 -0.839 1.190 0.000
H4 0.997 1.107 0.000
H5 -0.880 -1.039 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.24711.08511.08161.8654
N21.24712.06542.01281.0049
H31.08512.06541.83802.2290
H41.08162.01281.83802.8510
H51.86541.00492.22902.8510

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 111.407 N2 C1 H3 124.508
N2 C1 H4 119.445 H3 C1 H4 116.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.165      
2 N -0.388      
3 H 0.134      
4 H 0.150      
5 H 0.269      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.413 1.549 0.000 2.097
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.457 2.000 0.000
y 2.000 -12.308 0.000
z 0.000 0.000 -13.374
Traceless
 xyz
x 1.384 2.000 0.000
y 2.000 0.107 0.000
z 0.000 0.000 -1.492
Polar
3z2-r2-2.983
x2-y20.851
xy2.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.525 0.268 0.000
y 0.268 3.653 0.000
z 0.000 0.000 1.499


<r2> (average value of r2) Å2
<r2> 19.110
(<r2>)1/2 4.372