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All results from a given calculation for NaOCH3 (Sodium methoxide)

using model chemistry: HSEh1PBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HSEh1PBE/3-21G
 hartrees
Energy at 0K-275.559832
Energy at 298.15K-275.563604
HF Energy-275.559832
Nuclear repulsion energy73.518460
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 HSEh1PBE/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2865 2760 455.59      
2 A1 1551 1494 219.42      
3 A1 1190 1146 318.30      
4 A1 519 500 9.40      
5 E 2864 2759 151.19      
5 E 2864 2759 151.16      
6 E 1573 1516 4.92      
6 E 1573 1516 4.92      
7 E 1188 1145 18.03      
7 E 1188 1145 18.04      
8 E 115 111 21.04      
8 E 115 111 21.04      

Unscaled Zero Point Vibrational Energy (zpe) 8803.7 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 8480.6 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 HSEh1PBE/3-21G
ABC
5.37897 0.15471 0.15471

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.644
O2 0.000 0.000 -0.247
C3 0.000 0.000 -1.639
H4 0.000 1.018 -2.089
H5 0.882 -0.509 -2.089
H6 -0.882 -0.509 -2.089

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.89113.28283.86943.86943.8694
O21.89111.39172.10462.10462.1046
C33.28281.39171.11321.11321.1132
H43.86942.10461.11321.76341.7634
H53.86942.10461.11321.76341.7634
H63.86942.10461.11321.76341.7634

picture of Sodium methoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Na1 O2 C3 180.000 O2 C3 H4 113.856
O2 C3 H5 113.856 O2 C3 H6 113.856
H4 C3 H5 104.752 H4 C3 H6 104.752
H5 C3 H6 104.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Na 0.550      
2 O -0.673      
3 C -0.293      
4 H 0.138      
5 H 0.138      
6 H 0.138      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 6.033 6.033
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.646 0.000 0.000
y 0.000 -19.646 0.000
z 0.000 0.000 -7.653
Traceless
 xyz
x -5.997 0.000 0.000
y 0.000 -5.997 0.000
z 0.000 0.000 11.994
Polar
3z2-r223.988
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.496 0.000 0.000
y 0.000 4.497 0.000
z 0.000 0.000 8.291


<r2> (average value of r2) Å2
<r2> 72.310
(<r2>)1/2 8.504