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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-378.575405
Energy at 298.15K-378.581126
HF Energy-377.568743
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy233.237946
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 MP2/6-31+G**
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 3300 3104 0.00      
2 Ag 3204 3014 0.00      
3 Ag 1728 1625 0.00      
4 Ag 1469 1382 0.00      
5 Ag 1418 1333 0.00      
6 Ag 1252 1177 0.00      
7 Ag 672 632 0.00      
8 Ag 191 179 0.00      
9 Ag 159 149 0.00      
10 Au 1111 1045 76.63      
11 Au 972 914 189.05      
12 Au 171 161 8.68      
13 Au 67 63 2.43      
14 Bg 1085 1021 0.00      
15 Bg 949 893 0.00      
16 Bg 246 232 0.00      
17 Bu 3387 3185 1937.19      
18 Bu 3201 3011 209.17      
19 Bu 1783 1677 790.43      
20 Bu 1458 1371 5.77      
21 Bu 1402 1319 34.45      
22 Bu 1256 1182 378.66      
23 Bu 695 653 48.06      
24 Bu 245 230 56.59      

Unscaled Zero Point Vibrational Energy (zpe) 15708.8 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 14775.7 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 MP2/6-31+G**
ABC
0.19915 0.07395 0.05393

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.585 -1.128 0.000
C2 -1.585 1.128 0.000
O3 1.585 0.096 0.000
O4 -1.585 -0.096 0.000
O5 0.517 -1.911 0.000
O6 -0.517 1.911 0.000
H7 2.506 -1.720 0.000
H8 -2.506 1.720 0.000
H9 0.303 1.363 0.000
H10 -0.303 -1.363 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C13.89091.22443.33371.32473.69501.09434.98432.80161.9027
C23.89093.33371.22443.69501.32474.98431.09431.90272.8016
O31.22443.33373.17592.27412.77672.03604.40101.80222.3863
O43.33371.22443.17592.77672.27414.40102.03602.38631.8022
O51.32473.69502.27412.77673.95941.99824.72403.28110.9860
O63.69501.32472.77672.27413.95944.72401.99820.98603.2811
H71.09434.98432.03604.40101.99824.72406.07803.78872.8312
H84.98431.09434.40102.03604.72401.99826.07802.83123.7887
H92.80161.90271.80222.38633.28110.98603.78872.83122.7926
H101.90272.80162.38631.80220.98603.28112.83123.78872.7926

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 134.656 C1 O5 H10 109.990
C2 O4 H10 134.656 C2 O6 H9 109.990
O3 C1 O5 126.237 O3 C1 H7 122.728
O3 H9 O6 169.117 O4 C2 O6 126.237
O4 C2 H8 122.728 O4 H10 O5 169.117
O5 C1 H7 111.035 O6 C2 H8 111.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability