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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1AG
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-376.115744
Energy at 298.15K-376.121939
HF Energy-375.434497
Counterpoise corrected energy 
CP Energy at 298.15K 
Counterpoise optimized geometry corrected energy 
CP opt. Energy at 298.15K 
Nuclear repulsion energy232.687169
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 MP2/3-21G*
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 3171 3017 0.00      
2 Ag 2830 2692 0.00      
3 Ag 1650 1570 0.00      
4 Ag 1521 1447 0.00      
5 Ag 1463 1391 0.00      
6 Ag 1224 1164 0.00      
7 Ag 682 649 0.00      
8 Ag 251 239 0.00      
9 Ag 186 177 0.00      
10 Au 1185 1127 249.31      
11 Au 1034 984 148.34      
12 Au 207 197 9.28      
13 Au 91 86 0.40      
14 Bg 1133 1078 0.00      
15 Bg 1048 997 0.00      
16 Bg 306 291 0.00      
17 Bu 3173 3019 4.12      
18 Bu 2991 2845 2525.13      
19 Bu 1693 1611 444.84      
20 Bu 1504 1431 20.98      
21 Bu 1468 1397 117.43      
22 Bu 1219 1160 300.32      
23 Bu 718 683 25.04      
24 Bu 342 326 71.81      

Unscaled Zero Point Vibrational Energy (zpe) 15545.1 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 14788.0 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 MP2/3-21G*
ABC
0.19050 0.07754 0.05511

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.605 -1.088 0.000
C2 -1.605 1.088 0.000
O3 1.605 0.151 0.000
O4 -1.605 -0.151 0.000
O5 0.529 -1.897 0.000
O6 -0.529 1.897 0.000
H7 2.524 -1.679 0.000
H8 -2.524 1.679 0.000
H9 0.341 1.400 0.000
H10 -0.341 -1.400 0.000

Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C13.87801.23933.34361.34573.66921.09284.97052.79081.9701
C23.87803.34361.23933.66921.34574.97051.09281.97012.7908
O31.23933.34363.22372.31312.75692.04814.40251.77702.4878
O43.34361.23933.22372.75692.31314.40252.04812.48781.7770
O51.34573.66922.31312.75693.93822.00684.70193.30181.0015
O63.66921.34572.75692.31313.93824.70192.00681.00153.3018
H71.09284.97052.04814.40252.00684.70196.06313.77462.8781
H84.97051.09284.40252.04814.70192.00686.06312.87813.7746
H92.79081.97011.77702.48783.30181.00153.77462.87812.8811
H101.97012.79082.48781.77701.00153.30182.87813.77462.8811

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 134.646 C1 O5 H10 113.327
C2 O4 H10 134.646 C2 O6 H9 113.327
O3 C1 O5 126.926 O3 C1 H7 122.734
O3 H9 O6 165.102 O4 C2 O6 126.926
O4 C2 H8 122.734 O4 H10 O5 165.102
O5 C1 H7 110.340 O6 C2 H8 110.340
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability