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

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-377.387001
Energy at 298.15K-377.391024
HF Energy-376.387730
Nuclear repulsion energy232.645133
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 QCISD/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 Ag 3763 3557 0.00      
2 Ag 1865 1763 0.00      
3 Ag 1476 1395 0.00      
4 Ag 1252 1183 0.00      
5 Ag 837 791 0.00      
6 Ag 563 533 0.00      
7 Ag 417 394 0.00      
8 Au 665 629 222.93      
9 Au 458 433 75.43      
10 Au 111 105 6.19      
11 Bg 773 731 0.00      
12 Bg 647 611 0.00      
13 Bu 3766 3560 256.75      
14 Bu 1868 1766 473.08      
15 Bu 1354 1280 799.80      
16 Bu 1220 1153 24.48      
17 Bu 667 631 23.83      
18 Bu 273 258 49.02      

Unscaled Zero Point Vibrational Energy (zpe) 10986.7 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 10386.9 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 QCISD/6-31+G**
ABC
0.19162 0.12612 0.07606

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.051 0.770 0.000
C2 0.051 -0.770 0.000
O3 1.129 1.389 0.000
O4 -1.129 -1.389 0.000
O5 -1.129 1.327 0.000
O6 1.129 -1.327 0.000
H7 1.825 0.709 0.000
H8 -1.825 -0.709 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54381.33232.41381.21332.40611.87702.3100
C21.54382.41381.33232.40611.21332.31001.8770
O31.33232.41383.58042.25872.71620.97363.6235
O42.41381.33233.58042.71622.25873.62350.9736
O51.21332.40612.25872.71623.48423.01802.1515
O62.40611.21332.71622.25873.48422.15153.0180
H71.87702.31000.97363.62353.01802.15153.9160
H82.31001.87703.62350.97362.15153.01803.9160

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 113.917 C1 C2 O6 121.082
C1 O3 H7 107.965 C2 C1 O3 113.917
C2 C1 O5 121.082 C2 O4 H8 107.965
O3 C1 O5 125.001 O4 C2 O6 125.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability