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

using model chemistry: QCISD(T)/aug-cc-pVTZ

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(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-276.849002
Energy at 298.15K-276.852696
HF Energy-276.370340
Nuclear repulsion energy72.203612
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(T)/aug-cc-pVTZ
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 2873 2778        
2 A1 1478 1429        
3 A1 1180 1141        
4 A1 448 433        
5 E 2890 2794        
5 E 2890 2794        
6 E 1500 1451        
6 E 1500 1450        
7 E 1180 1141        
7 E 1179 1140        
8 E 111 107        
8 E 109 106        

Unscaled Zero Point Vibrational Energy (zpe) 8668.5 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 8380.7 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 QCISD(T)/aug-cc-pVTZ
ABC
5.35279 0.14660 0.14660

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.698
O2 0.000 0.000 -0.292
C3 0.000 0.000 -1.673
H4 0.000 1.021 -2.103
H5 0.884 -0.510 -2.103
H6 -0.884 -0.510 -2.103

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.98963.37073.93523.93523.9352
O21.98961.38112.07872.07872.0787
C33.37071.38111.10741.10741.1074
H43.93522.07871.10741.76771.7677
H53.93522.07871.10741.76771.7677
H63.93522.07871.10741.76771.7677

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 112.840
O2 C3 H5 112.840 O2 C3 H6 112.840
H4 C3 H5 105.902 H4 C3 H6 105.902
H5 C3 H6 105.902
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability