return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2NH (Methanimine)

using model chemistry: SVWN/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at SVWN/6-311G**
 hartrees
Energy at 0K-94.131518
Energy at 298.15K 
HF Energy-94.131518
Nuclear repulsion energy32.882796
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 SVWN/6-311G**
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' 3354 3319 0.30      
2 A' 3020 2989 33.73      
3 A' 2917 2887 55.30      
4 A' 1703 1685 23.05      
5 A' 1442 1427 4.65      
6 A' 1315 1301 44.42      
7 A' 1039 1029 39.73      
8 A" 1140 1128 50.08      
9 A" 1057 1046 19.45      

Unscaled Zero Point Vibrational Energy (zpe) 8493.3 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8404.9 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 SVWN/6-311G**
ABC
6.48332 1.16769 0.98948

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.581 0.000
N2 0.056 -0.682 0.000
H3 -0.844 1.227 0.000
H4 1.025 1.107 0.000
H5 -0.910 -1.046 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.26291.10831.10291.8918
N21.26292.11102.03471.0323
H31.10832.11101.87342.2740
H41.10292.03471.87342.8947
H51.89181.03232.27402.8947

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.626 N2 C1 H3 125.685
N2 C1 H4 118.487 H3 C1 H4 115.828
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.156      
2 N -0.299      
3 H 0.119      
4 H 0.145      
5 H 0.191      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.414 1.313 0.000 1.930
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.593 2.029 0.000
y 2.029 -12.729 0.000
z 0.000 0.000 -13.564
Traceless
 xyz
x 1.554 2.029 0.000
y 2.029 -0.151 0.000
z 0.000 0.000 -1.403
Polar
3z2-r2-2.806
x2-y21.137
xy2.029
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.794 0.212 0.000
y 0.212 3.900 0.000
z 0.000 0.000 1.548


<r2> (average value of r2) Å2
<r2> 19.626
(<r2>)1/2 4.430