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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-378.512659
Energy at 298.15K-378.518462
HF Energy-377.541224
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy232.397003
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 3286 3099 0.00      
2 Ag 3180 2999 0.00      
3 Ag 1770 1669 0.00      
4 Ag 1489 1404 0.00      
5 Ag 1437 1355 0.00      
6 Ag 1265 1193 0.00      
7 Ag 678 640 0.00      
8 Ag 204 193 0.00      
9 Ag 167 158 0.00      
10 Au 1110 1047 57.09      
11 Au 965 910 246.32      
12 Au 173 163 5.70      
13 Au 71 67 1.78      
14 Bg 1090 1028 0.00      
15 Bg 936 883 0.00      
16 Bg 267 252 0.00      
17 Bu 3371 3179 1708.63      
18 Bu 3176 2995 244.27      
19 Bu 1821 1717 650.96      
20 Bu 1469 1386 1.47      
21 Bu 1421 1340 43.22      
22 Bu 1266 1194 365.38      
23 Bu 701 661 53.16      
24 Bu 263 248 48.18      

Unscaled Zero Point Vibrational Energy (zpe) 15788.6 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 14888.7 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 MP2/6-31G*
ABC
0.19867 0.07257 0.05315

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 1.587 -1.125 0.000
C2 -1.587 1.125 0.000
O3 1.587 0.098 0.000
O4 -1.587 -0.098 0.000
O5 0.525 -1.914 0.000
O6 -0.525 1.914 0.000
H7 2.512 -1.717 0.000
H8 -2.512 1.717 0.000
H9 0.297 1.361 0.000
H10 -0.297 -1.361 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C13.89071.22263.33641.32333.70081.09814.98782.80041.8992
C23.89073.33641.22263.70081.32334.98781.09811.89922.8004
O31.22263.33643.18042.27502.78572.03684.40731.80532.3831
O43.33641.22263.18042.78572.27504.40732.03682.38311.8053
O51.32333.70082.27502.78573.96951.99664.73363.28280.9911
O63.70081.32332.78572.27503.96954.73361.99660.99113.2828
H71.09814.98782.03684.40731.99664.73366.08533.79172.8317
H84.98781.09814.40732.03684.73361.99666.08532.83173.7917
H92.80041.89921.80532.38313.28280.99113.79172.83172.7859
H101.89922.80042.38311.80530.99113.28282.83173.79172.7859

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 134.398 C1 O5 H10 109.456
C2 O4 H10 134.398 C2 O6 H9 109.456
O3 C1 O5 126.614 O3 C1 H7 122.636
O3 H9 O6 169.533 O4 C2 O6 126.614
O4 C2 H8 122.636 O4 H10 O5 169.533
O5 C1 H7 110.751 O6 C2 H8 110.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability