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: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-276.852710
Energy at 298.15K-276.856460
HF Energy-276.337341
Nuclear repulsion energy73.007276
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 MP2=FULL/6-311G*
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 2911 2757 322.25      
2 A1 1539 1458 111.81      
3 A1 1218 1153 307.15      
4 A1 483 457 34.13      
5 E 2941 2786 185.80      
5 E 2941 2786 185.80      
6 E 1538 1457 1.54      
6 E 1538 1457 1.54      
7 E 1210 1146 0.97      
7 E 1210 1146 0.97      
8 E 116 110 37.24      
8 E 116 110 37.24      

Unscaled Zero Point Vibrational Energy (zpe) 8880.2 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8410.4 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 MP2=FULL/6-311G*
ABC
5.37357 0.15086 0.15086

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Na1 0.000 0.000 1.672
O2 0.000 0.000 -0.278
C3 0.000 0.000 -1.650
H4 0.000 1.019 -2.087
H5 0.882 -0.509 -2.087
H6 -0.882 -0.509 -2.087

Atom - Atom Distances (Å)
  Na1 O2 C3 H4 H5 H6
Na11.94963.32183.89403.89403.8940
O21.94961.37232.07592.07592.0759
C33.32181.37231.10821.10821.1082
H43.89402.07591.10821.76431.7643
H53.89402.07591.10821.76431.7643
H63.89402.07591.10821.76431.7643

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 113.198
O2 C3 H5 113.198 O2 C3 H6 113.198
H4 C3 H5 105.501 H4 C3 H6 105.501
H5 C3 H6 105.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability