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/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-377.481244
Energy at 298.15K-377.485322
HF Energy-376.432618
Nuclear repulsion energy232.140406
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/aug-cc-pVDZ
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 3634 3485 0.00      
2 Ag 1780 1707 0.00      
3 Ag 1452 1392 0.00      
4 Ag 1226 1176 0.00      
5 Ag 823 789 0.00      
6 Ag 560 537 0.00      
7 Ag 404 387 0.00      
8 Au 700 672 173.04      
9 Au 462 443 50.65      
10 Au 123 118 5.48      
11 Bg 826 792 0.00      
12 Bg 693 665 0.00      
13 Bu 3638 3489 264.71      
14 Bu 1808 1734 391.41      
15 Bu 1333 1278 752.17      
16 Bu 1194 1145 25.48      
17 Bu 656 629 21.50      
18 Bu 259 248 50.15      

Unscaled Zero Point Vibrational Energy (zpe) 10784.9 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 10342.8 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/aug-cc-pVDZ
ABC
0.19014 0.12610 0.07582

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.053 0.768 0.000
C2 0.053 -0.768 0.000
O3 1.134 1.385 0.000
O4 -1.134 -1.385 0.000
O5 -1.134 1.334 0.000
O6 1.134 -1.334 0.000
H7 1.809 0.675 0.000
H8 -1.809 -0.675 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54051.33712.40981.22042.41451.86442.2740
C21.54052.40981.33712.41451.22042.27401.8644
O31.33712.40983.58002.26812.71960.98003.5928
O42.40981.33713.58002.71962.26813.59280.9800
O51.22042.41452.26812.71963.50213.01612.1203
O62.41451.22042.71962.26813.50212.12033.0161
H71.86442.27400.98003.59283.01612.12033.8627
H82.27401.86443.59280.98002.12033.01613.8627

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 113.553 C1 C2 O6 121.545
C1 O3 H7 106.120 C2 C1 O3 113.553
C2 C1 O5 121.545 C2 O4 H8 106.120
O3 C1 O5 124.901 O4 C2 O6 124.901
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability