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All results from a given calculation for C2H4O4 (Formic acid dimer)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-378.777543
Energy at 298.15K-378.783445
HF Energy-377.589266
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy235.878544
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 MP2/6-31G(2df,p)
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 3202 3024 0.00      
2 Ag 3141 2967 0.00      
3 Ag 1756 1658 0.00      
4 Ag 1498 1415 0.00      
5 Ag 1430 1350 0.00      
6 Ag 1274 1203 0.00      
7 Ag 687 649 0.00      
8 Ag 207 196 0.00      
9 Ag 171 161 0.00      
10 Au 1123 1061 44.14      
11 Au 985 930 160.48      
12 Au 177 167 6.55      
13 Au 72 68 1.65      
14 Bg 1101 1040 0.00      
15 Bg 965 911 0.00      
16 Bg 274 259 0.00      
17 Bu 3316 3132 2112.60      
18 Bu 3136 2962 300.00      
19 Bu 1819 1718 641.53      
20 Bu 1472 1390 0.53      
21 Bu 1423 1344 42.98      
22 Bu 1277 1206 312.50      
23 Bu 719 679 40.17      
24 Bu 278 263 63.94      

Unscaled Zero Point Vibrational Energy (zpe) 15750.5 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 14876.3 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 MP2/6-31G(2df,p)
ABC
0.20128 0.07665 0.05551

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.571 -1.115 0.000
C2 -1.571 1.115 0.000
O3 1.571 0.098 0.000
O4 -1.571 -0.098 0.000
O5 0.519 -1.903 0.000
O6 -0.519 1.903 0.000
H7 2.495 -1.706 0.000
H8 -2.495 1.706 0.000
H9 0.289 1.347 0.000
H10 -0.289 -1.347 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C13.85231.21283.30221.31483.67091.09684.94822.77501.8746
C23.85233.30221.21283.67091.31484.94821.09681.87462.7750
O31.21283.30223.14802.26112.76162.02684.37201.78932.3554
O43.30221.21283.14802.76162.26114.37202.02682.35541.7893
O51.31483.67092.26112.76163.94571.98554.70203.25820.9814
O63.67091.31482.76162.26113.94574.70201.98550.98143.2582
H71.09684.94822.02684.37201.98554.70206.04443.76602.8070
H84.94821.09684.37202.02684.70201.98556.04442.80703.7660
H92.77501.87461.78932.35543.25820.98143.76602.80702.7549
H101.87462.77502.35541.78930.98143.25822.80703.76602.7549

picture of Formic acid dimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O3 H9 134.249 C1 O5 H10 108.583
C2 O4 H10 134.249 C2 O6 H9 108.583
O3 C1 O5 126.864 O3 C1 H7 122.621
O3 H9 O6 170.304 O4 C2 O6 126.864
O4 C2 H8 122.621 O4 H10 O5 170.304
O5 C1 H7 110.515 O6 C2 H8 110.515
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability