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

using model chemistry: QCISD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-276.727739
Energy at 298.15K-276.731391
HF Energy-276.335859
Nuclear repulsion energy71.955414
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 QCISD/aug-cc-pVDZ
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 2890 2800 259.62      
2 A1 1470 1424 45.05      
3 A1 1185 1148 260.64      
4 A1 447 433 43.46      
5 E 2913 2822 146.74      
5 E 2913 2822 146.73      
6 E 1483 1437 0.50      
6 E 1483 1437 0.50      
7 E 1177 1140 0.03      
7 E 1177 1140 0.03      
8 E 98 95 43.39      
8 E 98 95 43.39      

Unscaled Zero Point Vibrational Energy (zpe) 8667.2 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 8395.9 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 QCISD/aug-cc-pVDZ
ABC
5.25693 0.14598 0.14598

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.701
O2 0.000 0.000 -0.290
C3 0.000 0.000 -1.677
H4 0.000 1.030 -2.111
H5 0.892 -0.515 -2.111
H6 -0.892 -0.515 -2.111

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.99053.37743.94843.94843.9484
O21.99051.38692.09232.09232.0923
C33.37741.38691.11771.11771.1177
H43.94842.09231.11771.78381.7838
H53.94842.09231.11771.78381.7838
H63.94842.09231.11771.78381.7838

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 112.867
O2 C3 H5 112.867 O2 C3 H6 112.867
H4 C3 H5 105.872 H4 C3 H6 105.872
H5 C3 H6 105.872
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability