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

using model chemistry: MP2=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-378.571129
Energy at 298.15K-378.576994
HF Energy-377.558307
Counterpoise corrected energy-378.571129
CP Energy at 298.15K-378.576994
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy234.258228
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3291 3075 0.00      
2 Ag 3197 2987 0.00      
3 Ag 1768 1652 0.00      
4 Ag 1502 1403 0.00      
5 Ag 1444 1349 0.00      
6 Ag 1276 1193 0.00      
7 Ag 682 637 0.00      
8 Ag 197 184 0.00      
9 Ag 169 158 0.00      
10 Au 1127 1053 75.32      
11 Au 998 933 204.19      
12 Au 182 170 6.83      
13 Au 73 68 1.71      
14 Bg 1100 1028 0.00      
15 Bg 976 912 0.00      
16 Bg 276 258 0.00      
17 Bu 3393 3170 1953.48      
18 Bu 3192 2982 273.41      
19 Bu 1825 1706 656.04      
20 Bu 1475 1379 0.37      
21 Bu 1430 1336 45.68      
22 Bu 1279 1195 348.15      
23 Bu 711 664 48.65      
24 Bu 262 245 58.90      

Unscaled Zero Point Vibrational Energy (zpe) 15911.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 14867.6 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/6-31G**
ABC
0.19922 0.07517 0.05457

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.641 -0.986 0.000
C2 -1.641 0.986 0.000
O3 1.641 0.243 0.000
O4 -1.641 -0.243 0.000
O5 0.584 -1.774 0.000
O6 -0.584 1.774 0.000
H7 2.566 -1.563 0.000
H8 -2.566 1.563 0.000
H9 0.242 1.221 0.000
H10 -0.242 -1.221 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C13.82831.22863.36461.31843.54521.09074.91882.61291.8973
C23.82833.36461.22863.54521.31844.91881.09071.89732.6129
O31.22863.36463.31732.27722.70112.02944.40921.70712.3849
O43.36461.22863.31732.70112.27724.40922.02942.38491.7071
O51.31843.54522.27722.70113.73601.99304.58953.01490.9941
O63.54521.31842.70112.27723.73604.58951.99300.99413.0149
H71.09074.91882.02944.40921.99304.58956.00943.62702.8286
H84.91881.09074.40922.02944.58951.99306.00942.82863.6270
H92.61291.89731.70712.38493.01490.99413.62702.82862.4897
H101.89732.61292.38491.70710.99413.01492.82863.62702.4897

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 124.964 C1 O5 H10 109.455
C2 O4 H10 124.964 C2 O6 H9 109.455
O3 C1 O5 126.735 O3 C1 H7 121.976
O3 H9 O6 178.846 O4 C2 O6 126.735
O4 C2 H8 121.976 O4 H10 O5 178.846
O5 C1 H7 111.290 O6 C2 H8 111.290
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability