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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-276.692001
Energy at 298.15K-276.695931
HF Energy-276.317247
Nuclear repulsion energy73.018318
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 MP3=FULL/6-31+G**
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 2984 2780 232.59      
2 A1 1541 1436 47.93      
3 A1 1236 1152 246.67      
4 A1 485 452 40.66      
5 E 3017 2810 163.61      
5 E 3017 2810 163.62      
6 E 1559 1453 0.77      
6 E 1559 1453 0.77      
7 E 1221 1138 0.45      
7 E 1221 1138 0.45      
8 E 169 158 56.53      
8 E 169 158 56.53      

Unscaled Zero Point Vibrational Energy (zpe) 9089.7 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 8468.0 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 MP3=FULL/6-31+G**
ABC
5.39299 0.15083 0.15083

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.665
O2 0.000 0.000 -0.273
C3 0.000 0.000 -1.647
H4 0.000 1.015 -2.080
H5 0.879 -0.508 -2.080
H6 -0.879 -0.508 -2.080

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.93803.31183.87973.87973.8797
O21.93801.37372.07222.07222.0722
C33.31181.37371.10381.10381.1038
H43.87972.07221.10381.75881.7588
H53.87972.07221.10381.75881.7588
H63.87972.07221.10381.75881.7588

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 113.078
O2 C3 H5 113.078 O2 C3 H6 113.078
H4 C3 H5 105.636 H4 C3 H6 105.636
H5 C3 H6 105.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability