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: MP4/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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-276.852253
Energy at 298.15K-276.855930
HF Energy-276.370096
Nuclear repulsion energy72.046163
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 MP4/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 2879 2802        
2 A1 1469 1430        
3 A1 1160 1129        
4 A1 443 431        
5 E 2907 2829        
5 E 2907 2829        
6 E 1498 1458        
6 E 1497 1457        
7 E 1173 1142        
7 E 1172 1141        
8 E 108 106        
8 E 106 103        

Unscaled Zero Point Vibrational Energy (zpe) 8659.9 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 8427.9 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 MP4/aug-cc-pVTZ
ABC
5.34878 0.14585 0.14585

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.702
O2 0.000 0.000 -0.292
C3 0.000 0.000 -1.678
H4 0.000 1.021 -2.105
H5 0.884 -0.510 -2.105
H6 -0.884 -0.510 -2.105

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.99453.38053.94163.94163.9416
O21.99451.38602.08032.08032.0803
C33.38051.38601.10651.10651.1065
H43.94162.08031.10651.76841.7684
H53.94162.08031.10651.76841.7684
H63.94162.08031.10651.76841.7684

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 112.673
O2 C3 H5 112.673 O2 C3 H6 112.673
H4 C3 H5 106.089 H4 C3 H6 106.089
H5 C3 H6 106.088
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability