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

using model chemistry: MP2=FULL/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=FULL/cc-pVDZ
 hartrees
Energy at 0K-377.408432
Energy at 298.15K-377.412589
HF Energy-376.403873
Nuclear repulsion energy233.363249
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/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 3665 3483 0.00      
2 Ag 1844 1753 0.00      
3 Ag 1499 1425 0.00      
4 Ag 1249 1187 0.00      
5 Ag 841 799 0.00      
6 Ag 574 546 0.00      
7 Ag 409 389 0.00      
8 Au 719 683 186.02      
9 Au 467 444 47.31      
10 Au 137 130 4.69      
11 Bg 836 794 0.00      
12 Bg 716 681 0.00      
13 Bu 3671 3489 288.72      
14 Bu 1867 1774 340.62      
15 Bu 1373 1305 786.61      
16 Bu 1228 1167 9.23      
17 Bu 673 639 22.87      
18 Bu 261 248 54.38      

Unscaled Zero Point Vibrational Energy (zpe) 11014.0 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 10467.7 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/cc-pVDZ
ABC
0.19094 0.12817 0.07669

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.053 0.767 0.000
C2 0.053 -0.767 0.000
O3 1.132 1.370 0.000
O4 -1.132 -1.370 0.000
O5 -1.132 1.327 0.000
O6 1.132 -1.327 0.000
H7 1.780 0.635 0.000
H8 -1.780 -0.635 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53841.32962.39451.21592.40651.83772.2248
C21.53842.39451.32962.40651.21592.22481.8377
O31.32962.39453.55482.26502.69720.97973.5358
O42.39451.32963.55482.69722.26503.53580.9797
O51.21592.40652.26502.69723.48902.99342.0663
O62.40651.21592.69722.26503.48902.06632.9934
H71.83772.22480.97973.53582.99342.06633.7799
H82.22481.83773.53580.97972.06632.99343.7799

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 113.010 C1 C2 O6 121.356
C1 O3 H7 104.435 C2 C1 O3 113.010
C2 C1 O5 121.356 C2 O4 H8 104.435
O3 C1 O5 125.634 O4 C2 O6 125.634
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability