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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-378.108384
Energy at 298.15K-378.114177
HF Energy-377.430607
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy228.196536
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/SDD
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 3207 3095 0.00      
2 Ag 3187 3076 0.00      
3 Ag 1608 1553 0.00      
4 Ag 1448 1397 0.00      
5 Ag 1371 1324 0.00      
6 Ag 1147 1107 0.00      
7 Ag 626 605 0.00      
8 Ag 201 194 0.00      
9 Ag 171 165 0.00      
10 Au 1112 1074 345.02      
11 Au 977 943 130.06      
12 Au 186 180 11.56      
13 Au 95 92 1.10      
14 Bg 1070 1033 0.00      
15 Bg 974 940 0.00      
16 Bg 274 265 0.00      
17 Bu 3286 3172 1298.35      
18 Bu 3189 3078 310.86      
19 Bu 1627 1570 697.03      
20 Bu 1445 1395 12.72      
21 Bu 1374 1326 61.23      
22 Bu 1148 1108 426.47      
23 Bu 654 631 43.77      
24 Bu 252 243 50.33      

Unscaled Zero Point Vibrational Energy (zpe) 15314.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 14782.9 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/SDD
ABC
0.18833 0.07221 0.05220

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.618 -1.106 0.000
C2 -1.618 1.106 0.000
O3 1.618 0.144 0.000
O4 -1.618 -0.144 0.000
O5 0.519 -1.900 0.000
O6 -0.519 1.900 0.000
H7 2.540 -1.703 0.000
H8 -2.540 1.703 0.000
H9 0.356 1.420 0.000
H10 -0.356 -1.420 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C13.91961.25033.37571.35603.68801.09855.01792.82361.9991
C23.91963.37571.25033.68801.35605.01791.09851.99912.8236
O31.25033.37573.24852.32112.76542.06464.44051.79422.5189
O43.37571.25033.24852.76542.32114.44052.06462.51891.7942
O51.35603.68802.32112.76543.93912.03114.72623.32410.9980
O63.68801.35602.76542.32113.93914.72622.03110.99803.3241
H71.09855.01792.06464.44052.03114.72626.11623.81072.9103
H85.01791.09854.44052.06464.72622.03116.11622.91033.8107
H92.82361.99911.79422.51893.32410.99803.81072.91032.9282
H101.99912.82362.51891.79420.99803.32412.91033.81072.9282

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 135.326 C1 O5 H10 115.412
C2 O4 H10 135.326 C2 O6 H9 115.412
O3 C1 O5 125.840 O3 C1 H7 122.911
O3 H9 O6 163.423 O4 C2 O6 125.840
O4 C2 H8 122.911 O4 H10 O5 163.423
O5 C1 H7 111.250 O6 C2 H8 111.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability