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All results from a given calculation for C2H2O4 (Oxalic Acid)

using model chemistry: MP4=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP4=FULL/6-311G**
 hartrees
Energy at 0K-377.701629
Energy at 298.15K-377.705698
HF Energy-376.471224
Nuclear repulsion energy233.069170
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=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 Ag 3705 3563        
2 Ag 1804 1735        
3 Ag 1465 1408        
4 Ag 1239 1192        
5 Ag 818 787        
6 Ag 563 541        
7 Ag 405 390        
8 Au 696 669        
9 Au 453 436        
10 Au 126 122        
11 Bg 808 777        
12 Bg 681 655        
13 Bu 3710 3567        
14 Bu 1821 1751        
15 Bu 1364 1312        
16 Bu 1200 1154        
17 Bu 665 639        
18 Bu 262 252        

Unscaled Zero Point Vibrational Energy (zpe) 10892.5 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 10473.2 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=FULL/6-311G**
ABC
0.19094 0.12729 0.07638

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.054 0.772 0.000
C2 0.054 -0.772 0.000
O3 1.132 1.376 0.000
O4 -1.132 -1.376 0.000
O5 -1.132 1.329 0.000
O6 1.132 -1.329 0.000
H7 1.783 0.653 0.000
H8 -1.783 -0.653 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54741.33152.40321.21342.41261.84132.2403
C21.54742.40321.33152.41261.21342.24031.8413
O31.33152.40323.56402.26502.70490.97293.5520
O42.40321.33153.56402.70492.26503.55200.9729
O51.21342.41262.26502.70493.49162.99282.0860
O62.41261.21342.70492.26503.49162.08602.9928
H71.84132.24030.97293.55202.99282.08603.7980
H82.24031.84133.55200.97292.08602.99283.7980

picture of Oxalic Acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 112.966 C1 C2 O6 121.350
C1 O3 H7 105.007 C2 C1 O3 112.966
C2 C1 O5 121.350 C2 O4 H8 105.007
O3 C1 O5 125.684 O4 C2 O6 125.684
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability