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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-378.044177
Energy at 298.15K-378.049895
HF Energy-377.350535
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy228.211474
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 MP2/6-31G
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 3234 3094 0.00      
2 Ag 3203 3064 0.00      
3 Ag 1636 1565 0.00      
4 Ag 1458 1395 0.00      
5 Ag 1409 1348 0.00      
6 Ag 1171 1120 0.00      
7 Ag 647 619 0.00      
8 Ag 198 189 0.00      
9 Ag 162 155 0.00      
10 Au 1096 1049 139.08      
11 Au 937 897 321.88      
12 Au 172 165 7.36      
13 Au 81 78 1.10      
14 Bg 1070 1023 0.00      
15 Bg 918 879 0.00      
16 Bg 257 246 0.00      
17 Bu 3310 3167 1227.16      
18 Bu 3203 3065 287.54      
19 Bu 1664 1592 518.78      
20 Bu 1450 1387 9.19      
21 Bu 1403 1342 85.62      
22 Bu 1169 1119 405.33      
23 Bu 665 636 45.18      
24 Bu 250 239 45.11      

Unscaled Zero Point Vibrational Energy (zpe) 15381.5 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 14717.0 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 MP2/6-31G
ABC
0.18980 0.07100 0.05167

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.618 -1.105 0.000
C2 -1.618 1.105 0.000
O3 1.618 0.140 0.000
O4 -1.618 -0.140 0.000
O5 0.525 -1.900 0.000
O6 -0.525 1.900 0.000
H7 2.539 -1.696 0.000
H8 -2.539 1.696 0.000
H9 0.344 1.414 0.000
H10 -0.344 -1.414 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C13.91881.24543.37661.35093.69101.09445.01282.82331.9859
C23.91883.37661.24543.69101.35095.01281.09441.98592.8233
O31.24543.37663.24782.31402.77302.05404.43871.80172.5028
O43.37661.24543.24782.77302.31404.43872.05402.50281.8017
O51.35093.69102.31402.77303.94202.02454.72423.31880.9956
O63.69101.35092.77302.31403.94204.72422.02450.99563.3188
H71.09445.01282.05404.43872.02454.72426.10693.80672.8970
H85.01281.09444.43872.05404.72422.02456.10692.89703.8067
H92.82331.98591.80172.50283.31880.99563.80672.89702.9106
H101.98592.82332.50281.80170.99563.31882.89703.80672.9106

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 135.000 C1 O5 H10 114.786
C2 O4 H10 135.000 C2 O6 H9 114.786
O3 C1 O5 126.020 O3 C1 H7 122.639
O3 H9 O6 164.194 O4 C2 O6 126.020
O4 C2 H8 122.639 O4 H10 O5 164.194
O5 C1 H7 111.342 O6 C2 H8 111.342
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability