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)/TZVP

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)/TZVP
 hartrees
Energy at 0K-276.754035
Energy at 298.15K-276.757743
HF Energy-276.358745
Nuclear repulsion energy72.441437
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)/TZVP
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 2875 2768        
2 A1 1517 1460        
3 A1 1198 1153        
4 A1 455 438        
5 E 2887 2779        
5 E 2887 2779        
6 E 1497 1440        
6 E 1496 1440        
7 E 1199 1154        
7 E 1199 1154        
8 E 111 107        
8 E 111 106        

Unscaled Zero Point Vibrational Energy (zpe) 8716.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8389.3 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)/TZVP
ABC
5.35611 0.14781 0.14781

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.691
O2 0.000 0.000 -0.289
C3 0.000 0.000 -1.664
H4 0.000 1.020 -2.101
H5 0.884 -0.510 -2.101
H6 -0.884 -0.510 -2.101

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.98003.35503.92633.92633.9263
O21.98001.37502.07912.07912.0791
C33.35501.37501.10971.10971.1097
H43.92632.07911.10971.76721.7672
H53.92632.07911.10971.76721.7672
H63.92632.07911.10971.76721.7672

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 113.162
O2 C3 H5 113.162 O2 C3 H6 113.162
H4 C3 H5 105.541 H4 C3 H6 105.541
H5 C3 H6 105.541
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability