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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-377.396271
Energy at 298.15K-377.400317
HF Energy-376.385806
Nuclear repulsion energy232.588754
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/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 3708 3483 0.00      
2 Ag 1810 1700 0.00      
3 Ag 1462 1373 0.00      
4 Ag 1230 1156 0.00      
5 Ag 830 780 0.00      
6 Ag 564 529 0.00      
7 Ag 414 389 0.00      
8 Au 686 644 217.43      
9 Au 460 432 67.99      
10 Au 119 111 6.06      
11 Bg 784 736 0.00      
12 Bg 665 625 0.00      
13 Bu 3712 3486 286.22      
14 Bu 1836 1724 405.06      
15 Bu 1335 1254 810.48      
16 Bu 1213 1139 8.34      
17 Bu 661 621 22.29      
18 Bu 270 254 51.26      

Unscaled Zero Point Vibrational Energy (zpe) 10879.2 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 10217.8 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/6-31+G**
ABC
0.19066 0.12679 0.07615

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.050 0.767 0.000
C2 0.050 -0.767 0.000
O3 1.132 1.381 0.000
O4 -1.132 -1.381 0.000
O5 -1.132 1.330 0.000
O6 1.132 -1.330 0.000
H7 1.819 0.687 0.000
H8 -1.819 -0.687 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53711.33192.40481.21962.40741.87132.2900
C21.53712.40481.33192.40741.21962.29001.8713
O31.33192.40483.57092.26402.71140.97703.6036
O42.40481.33193.57092.71142.26403.60360.9770
O51.21962.40742.26402.71143.49343.02052.1315
O62.40741.21962.71142.26403.49342.13153.0205
H71.87132.29000.97703.60363.02052.13153.8897
H82.29001.87133.60360.97702.13153.02053.8897

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 113.712 C1 C2 O6 121.262
C1 O3 H7 107.289 C2 C1 O3 113.712
C2 C1 O5 121.262 C2 O4 H8 107.289
O3 C1 O5 125.026 O4 C2 O6 125.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability