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

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-379.093827
Energy at 298.15K-379.099736
HF Energy-377.730448
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy236.498384
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/cc-pVQZ
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 3147 2984 0.00      
2 Ag 3131 2969 0.00      
3 Ag 1716 1627 0.00      
4 Ag 1486 1409 0.00      
5 Ag 1417 1344 0.00      
6 Ag 1267 1201 0.00      
7 Ag 689 654 0.00      
8 Ag 212 201 0.00      
9 Ag 170 161 0.00      
10 Au 1118 1060 60.11      
11 Au 999 947 127.56      
12 Au 179 170 9.28      
13 Au 70 67 2.06      
14 Bg 1094 1038 0.00      
15 Bg 978 928 0.00      
16 Bg 262 249 0.00      
17 Bu 3253 3086 2164.06      
18 Bu 3135 2973 406.57      
19 Bu 1784 1692 731.85      
20 Bu 1458 1383 2.88      
21 Bu 1411 1338 36.26      
22 Bu 1270 1205 335.95      
23 Bu 720 683 40.41      
24 Bu 282 267 68.58      

Unscaled Zero Point Vibrational Energy (zpe) 15623.1 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 14816.9 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 MP2/cc-pVQZ
ABC
0.20244 0.07723 0.05590

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVQZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.575 -1.122 0.000
C2 -1.575 1.122 0.000
O3 1.575 0.089 0.000
O4 -1.575 -0.089 0.000
O5 0.513 -1.896 0.000
O6 -0.513 1.896 0.000
H7 2.493 -1.714 0.000
H8 -2.493 1.714 0.000
H9 0.293 1.337 0.000
H10 -0.293 -1.337 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C13.86731.21093.31451.31393.66991.09264.95902.77281.8798
C23.86733.31451.21093.66991.31394.95901.09261.87982.7728
O31.21093.31453.15422.25092.76122.02344.38041.78882.3493
O43.31451.21093.15422.76122.25094.38042.02342.34931.7888
O51.31393.66992.25092.76123.92851.98854.69793.24020.9810
O63.66991.31392.76122.25093.92854.69791.98850.98103.2402
H71.09264.95902.02344.38041.98854.69796.05103.76142.8114
H84.95901.09264.38042.02344.69791.98856.05102.81143.7614
H92.77281.87981.78882.34933.24020.98103.76142.81142.7367
H101.87982.77282.34931.78880.98103.24022.81143.76142.7367

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 134.237 C1 O5 H10 109.141
C2 O4 H10 134.237 C2 O6 H9 109.141
O3 C1 O5 126.084 O3 C1 H7 122.810
O3 H9 O6 170.538 O4 C2 O6 126.084
O4 C2 H8 122.810 O4 H10 O5 170.538
O5 C1 H7 111.106 O6 C2 H8 111.106
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability