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: HF/STO-3G

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/STO-3G
 hartrees
Energy at 0K-92.823043
Energy at 298.15K 
HF Energy-92.823043
Nuclear repulsion energy32.781565
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/STO-3G
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' 3877 3165 8.23 61.82 0.29 0.45
2 A' 3748 3060 2.10 39.77 0.68 0.81
3 A' 3590 2931 6.94 30.90 0.16 0.27
4 A' 2004 1636 9.05 10.55 0.07 0.14
5 A' 1708 1395 3.48 22.32 0.56 0.72
6 A' 1600 1307 44.30 6.60 0.75 0.86
7 A' 1205 984 22.71 2.56 0.65 0.79
8 A" 1356 1107 23.06 0.43 0.75 0.86
9 A" 1218 995 7.76 0.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10152.7 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 8289.7 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 HF/STO-3G
ABC
6.51101 1.15718 0.98255

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.058 0.585 0.000
N2 0.058 -0.688 0.000
H3 -0.831 1.217 0.000
H4 1.009 1.115 0.000
H5 -0.932 -1.031 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27281.09101.08901.8956
N21.27282.10212.03831.0482
H31.09102.10211.84352.2505
H41.08902.03831.84352.8942
H51.89561.04822.25052.8942

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.129 N2 C1 H3 125.398
N2 C1 H4 119.117 H3 C1 H4 115.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.009      
2 N -0.276      
3 H 0.061      
4 H 0.073      
5 H 0.151      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.397 1.215 0.000 1.851
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.912 1.588 0.000
y 1.588 -12.288 0.000
z 0.000 0.000 -12.045
Traceless
 xyz
x 1.254 1.588 0.000
y 1.588 -0.810 0.000
z 0.000 0.000 -0.445
Polar
3z2-r2-0.889
x2-y21.376
xy1.588
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.343 0.406 0.000
y 0.406 2.248 0.000
z 0.000 0.000 0.414


<r2> (average value of r2) Å2
<r2> 19.113
(<r2>)1/2 4.372