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

using model chemistry: CCSD(T)=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CCSD(T)=FULL/TZVP
 hartrees
Energy at 0K-377.713473
Energy at 298.15K-377.717456
HF Energy-376.504897
Nuclear repulsion energy233.422982
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 CCSD(T)=FULL/TZVP
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 3700 3537        
2 Ag 1839 1759        
3 Ag 1452 1388        
4 Ag 1232 1178        
5 Ag 823 786        
6 Ag 564 539        
7 Ag 405 388        
8 Au 659 630        
9 Au 439 420        
10 Au 109 105        
11 Bg 792 757        
12 Bg 642 613        
13 Bu 3704 3541        
14 Bu 1852 1770        
15 Bu 1346 1287        
16 Bu 1201 1148        
17 Bu 671 642        
18 Bu 257 245        

Unscaled Zero Point Vibrational Energy (zpe) 10843.0 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 10365.9 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 CCSD(T)=FULL/TZVP
ABC
0.19286 0.12685 0.07652

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.053 0.771 0.000
C2 0.053 -0.771 0.000
O3 1.126 1.385 0.000
O4 -1.126 -1.385 0.000
O5 -1.126 1.323 0.000
O6 1.126 -1.323 0.000
H7 1.801 0.683 0.000
H8 -1.801 -0.683 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.54591.32972.40831.20612.40331.85702.2739
C21.54592.40831.32972.40331.20612.27391.8570
O31.32972.40833.57012.25272.70810.97423.5844
O42.40831.32973.57012.70812.25273.58440.9742
O51.20612.40332.25272.70813.47442.99652.1169
O62.40331.20612.70812.25273.47442.11692.9965
H71.85702.27390.97423.58442.99652.11693.8534
H82.27391.85703.58440.97422.11692.99653.8534

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 113.540 C1 C2 O6 121.194
C1 O3 H7 106.396 C2 C1 O3 113.540
C2 C1 O5 121.194 C2 O4 H8 106.396
O3 C1 O5 125.266 O4 C2 O6 125.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability