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 NaOCH3 (Sodium methoxide)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-276.878447
Energy at 298.15K-276.882207
HF Energy-276.368463
Nuclear repulsion energy72.970437
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 CCSD(T)=FULL/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 2900 2779        
2 A1 1498 1435        
3 A1 1205 1154        
4 A1 462 443        
5 E 2897 2775        
5 E 2897 2775        
6 E 1514 1451        
6 E 1514 1450        
7 E 1194 1144        
7 E 1193 1143        
8 E 125 120        
8 E 123 117        

Unscaled Zero Point Vibrational Energy (zpe) 8760.5 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 8392.5 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 CCSD(T)=FULL/cc-pVTZ
ABC
5.41931 0.15036 0.15036

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.675
O2 0.000 0.000 -0.281
C3 0.000 0.000 -1.653
H4 0.000 1.014 -2.086
H5 0.878 -0.507 -2.086
H6 -0.878 -0.507 -2.086

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.95553.32793.89573.89573.8957
O21.95551.37242.07122.07122.0712
C33.32791.37241.10301.10301.1030
H43.89572.07121.10301.75681.7568
H53.89572.07121.10301.75681.7568
H63.89572.07121.10301.75681.7568

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 113.137
O2 C3 H5 113.137 O2 C3 H6 113.137
H4 C3 H5 105.570 H4 C3 H6 105.570
H5 C3 H6 105.570
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability