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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-374.812444
Energy at 298.15K-374.816654
HF Energy-374.248301
Nuclear repulsion energy232.087297
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 CID/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 3646 3396 0.00      
2 Ag 1897 1767 0.00      
3 Ag 1432 1334 0.00      
4 Ag 1268 1181 0.00      
5 Ag 815 759 0.00      
6 Ag 585 545 0.00      
7 Ag 429 399 0.00      
8 Au 676 630 361.96      
9 Au 492 458 56.29      
10 Au 160 149 3.16      
11 Bg 849 790 0.00      
12 Bg 672 626 0.00      
13 Bu 3646 3397 216.26      
14 Bu 1918 1787 280.93      
15 Bu 1337 1246 883.50      
16 Bu 1242 1157 73.62      
17 Bu 695 647 24.70      
18 Bu 272 253 60.21      

Unscaled Zero Point Vibrational Energy (zpe) 11014.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 10260.9 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 CID/3-21G
ABC
0.18807 0.12773 0.07607

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.056 0.765 0.000
C2 0.056 -0.765 0.000
O3 1.139 1.381 0.000
O4 -1.139 -1.381 0.000
O5 -1.139 1.317 0.000
O6 1.139 -1.317 0.000
H7 1.864 0.714 0.000
H8 -1.864 -0.714 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C11.53471.34372.40391.21532.40091.92052.3360
C21.53472.40391.34372.40091.21532.33601.9205
O31.34372.40393.57952.27802.69830.98573.6609
O42.40391.34373.57952.69832.27803.66090.9857
O51.21532.40092.27802.69833.48243.06262.1567
O62.40091.21532.69832.27803.48242.15673.0626
H71.92052.33600.98573.66093.06262.15673.9919
H82.33601.92053.66090.98572.15673.06263.9919

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 113.096 C1 C2 O6 121.188
C1 O3 H7 110.125 C2 C1 O3 113.096
C2 C1 O5 121.188 C2 O4 H8 110.125
O3 C1 O5 125.716 O4 C2 O6 125.716
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability