return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-378.969537
Energy at 298.15K-378.975490
HF Energy-377.700663
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy236.408137
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/cc-pVTZ
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 3141 2982 0.00      
2 Ag 3115 2957 0.00      
3 Ag 1721 1634 0.00      
4 Ag 1496 1420 0.00      
5 Ag 1422 1350 0.00      
6 Ag 1270 1206 0.00      
7 Ag 690 655 0.00      
8 Ag 214 203 0.00      
9 Ag 172 163 0.00      
10 Au 1125 1069 69.51      
11 Au 1006 955 127.58      
12 Au 184 175 9.02      
13 Au 69 65 1.87      
14 Bg 1098 1042 0.00      
15 Bg 989 939 0.00      
16 Bg 270 257 0.00      
17 Bu 3245 3081 2180.24      
18 Bu 3129 2971 482.20      
19 Bu 1793 1702 704.20      
20 Bu 1466 1392 1.57      
21 Bu 1417 1346 35.67      
22 Bu 1274 1210 327.17      
23 Bu 723 687 40.28      
24 Bu 288 273 70.90      

Unscaled Zero Point Vibrational Energy (zpe) 15656.9 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 14866.3 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/cc-pVTZ
ABC
0.20120 0.07761 0.05601

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.575 -1.120 0.000
C2 -1.575 1.120 0.000
O3 1.575 0.093 0.000
O4 -1.575 -0.093 0.000
O5 0.515 -1.900 0.000
O6 -0.515 1.900 0.000
H7 2.495 -1.711 0.000
H8 -2.495 1.711 0.000
H9 0.292 1.340 0.000
H10 -0.292 -1.340 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C13.86531.21313.31341.31623.67221.09354.95782.77401.8803
C23.86533.31341.21313.67221.31624.95781.09351.88032.7740
O31.21313.31343.15602.25752.76242.02534.37991.78872.3540
O43.31341.21313.15602.76242.25754.37992.02532.35401.7887
O51.31623.67222.25752.76243.93631.98914.70063.24700.9822
O63.67221.31622.76242.25753.93634.70061.98910.98223.2470
H71.09354.95782.02534.37991.98914.70066.05073.76292.8118
H84.95781.09354.37992.02534.70061.98916.05072.81183.7629
H92.77401.88031.78872.35403.24700.98223.76292.81182.7426
H101.88032.77402.35401.78870.98223.24702.81183.76292.7426

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 134.168 C1 O5 H10 108.920
C2 O4 H10 134.168 C2 O6 H9 108.920
O3 C1 O5 126.336 O3 C1 H7 122.733
O3 H9 O6 170.576 O4 C2 O6 126.336
O4 C2 H8 122.733 O4 H10 O5 170.576
O5 C1 H7 110.931 O6 C2 H8 110.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability