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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-77.122332
Energy at 298.15K-77.127994
HF Energy-76.130728
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy130.142218
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/CEP-121G*
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 3343 3185 0.00      
2 Ag 3165 3016 0.00      
3 Ag 1719 1638 0.00      
4 Ag 1463 1394 0.00      
5 Ag 1399 1333 0.00      
6 Ag 1228 1170 0.00      
7 Ag 661 630 0.00      
8 Ag 189 180 0.00      
9 Ag 162 154 0.00      
10 Au 1088 1037 67.60      
11 Au 930 886 221.05      
12 Au 161 153 6.39      
13 Au 71 68 2.04      
14 Bg 1069 1018 0.00      
15 Bg 898 856 0.00      
16 Bg 250 239 0.00      
17 Bu 3410 3249 1517.95      
18 Bu 3162 3013 170.30      
19 Bu 1767 1684 774.62      
20 Bu 1447 1379 5.81      
21 Bu 1384 1319 23.19      
22 Bu 1233 1175 397.59      
23 Bu 677 645 55.36      
24 Bu 238 227 45.34      

Unscaled Zero Point Vibrational Energy (zpe) 15556.9 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 14822.6 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/CEP-121G*
ABC
0.19791 0.07098 0.05224

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.586 -1.138 0.000
C2 -1.586 1.138 0.000
O3 1.586 0.090 0.000
O4 -1.586 -0.090 0.000
O5 0.513 -1.925 0.000
O6 -0.513 1.925 0.000
H7 2.510 -1.733 0.000
H8 -2.510 1.733 0.000
H9 0.306 1.367 0.000
H10 -0.306 -1.367 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C13.90451.22853.34091.33123.71331.09925.00262.81331.9060
C23.90453.34091.22853.71331.33125.00261.09921.90602.8133
O31.22853.34093.17742.28362.78772.04454.41361.80802.3884
O43.34091.22853.17742.78772.28364.41362.04452.38841.8080
O51.33123.71332.28362.78773.98452.00684.74583.29870.9907
O63.71331.33122.78772.28363.98454.74582.00680.99073.2987
H71.09925.00262.04454.41362.00684.74586.10113.80412.8399
H85.00261.09924.41362.04454.74582.00686.10112.83993.8041
H92.81331.90601.80802.38843.29870.99073.80412.83992.8018
H101.90602.81332.38841.80800.99073.29872.83993.80412.8018

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 134.924 C1 O5 H10 109.470
C2 O4 H10 134.924 C2 O6 H9 109.470
O3 C1 O5 126.243 O3 C1 H7 122.789
O3 H9 O6 169.364 O4 C2 O6 126.243
O4 C2 H8 122.789 O4 H10 O5 169.364
O5 C1 H7 110.968 O6 C2 H8 110.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability