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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-374.930033
Energy at 298.15K-374.934147
HF Energy-374.238920
Nuclear repulsion energy229.241277
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/3-21G
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 3430 3275 0.00      
2 Ag 1712 1635 0.00      
3 Ag 1381 1319 0.00      
4 Ag 1202 1147 0.00      
5 Ag 767 732 0.00      
6 Ag 566 541 0.00      
7 Ag 410 392 0.00      
8 Au 704 673 302.75      
9 Au 466 445 42.72      
10 Au 164 157 2.31      
11 Bg 807 771 0.00      
12 Bg 701 669 0.00      
13 Bu 3432 3277 182.42      
14 Bu 1762 1682 122.90      
15 Bu 1298 1239 776.13      
16 Bu 1174 1121 83.27      
17 Bu 658 629 22.22      
18 Bu 262 250 59.47      

Unscaled Zero Point Vibrational Energy (zpe) 10448.1 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 9975.8 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=FULL/3-21G
ABC
0.18184 0.12591 0.07440

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.058 0.768 0.000
C2 0.058 -0.768 0.000
O3 1.159 1.381 0.000
O4 -1.159 -1.381 0.000
O5 -1.159 1.342 0.000
O6 1.159 -1.342 0.000
H7 1.857 0.664 0.000
H8 -1.857 -0.664 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54061.36212.41481.24132.43551.91782.2999
C21.54062.41481.36212.43551.24132.29991.9178
O31.36212.41483.60552.31742.72321.00113.6439
O42.41481.36213.60552.72322.31743.64391.0011
O51.24132.43552.31742.72323.54573.09092.1243
O62.43551.24132.72322.31743.54572.12433.0909
H71.91782.29991.00113.64393.09092.12433.9448
H82.29991.91783.64391.00112.12433.09093.9448

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 112.449 C1 C2 O6 121.835
C1 O3 H7 107.506 C2 C1 O3 112.449
C2 C1 O5 121.835 C2 O4 H8 107.506
O3 C1 O5 125.716 O4 C2 O6 125.716
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability