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 C2H2O4 (Oxalic Acid)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-75.414804
Energy at 298.15K-75.418533
HF Energy-74.735898
Nuclear repulsion energy121.402807
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/CEP-121G
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 3539 3454 0.00      
2 Ag 1617 1579 0.00      
3 Ag 1304 1272 0.00      
4 Ag 1161 1133 0.00      
5 Ag 747 729 0.00      
6 Ag 530 517 0.00      
7 Ag 385 376 0.00      
8 Au 623 608 324.48      
9 Au 409 399 91.36      
10 Au 101 99 4.81      
11 Bg 732 714 0.00      
12 Bg 597 582 0.00      
13 Bu 3538 3453 208.83      
14 Bu 1643 1604 240.70      
15 Bu 1211 1181 662.21      
16 Bu 1094 1067 189.32      
17 Bu 610 595 24.76      
18 Bu 243 238 50.06      

Unscaled Zero Point Vibrational Energy (zpe) 10041.3 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 9800.3 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 MP2/CEP-121G
ABC
0.17847 0.11781 0.07097

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.056 0.782 0.000
C2 0.056 -0.782 0.000
O3 1.168 1.439 0.000
O4 -1.168 -1.439 0.000
O5 -1.168 1.375 0.000
O6 1.168 -1.375 0.000
H7 1.925 0.799 0.000
H8 -1.925 -0.799 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.56851.38882.48421.26072.48011.98082.4490
C21.56852.48421.38882.48011.26072.44901.9808
O31.38882.48423.70682.33742.81380.99083.8183
O42.48421.38883.70682.81382.33743.81830.9908
O51.26072.48012.33742.81383.60853.14652.3024
O62.48011.26072.81382.33743.60852.30243.1465
H71.98082.44900.99083.81833.14652.30244.1692
H82.44901.98083.81830.99082.30243.14654.1692

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 114.154 C1 C2 O6 122.102
C1 O3 H7 111.599 C2 C1 O3 114.154
C2 C1 O5 122.102 C2 O4 H8 111.599
O3 C1 O5 123.744 O4 C2 O6 123.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability