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All results from a given calculation for C4H2O3 (Maleic Anhydride)

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-378.290430
Energy at 298.15K-378.293645
HF Energy-377.226650
Nuclear repulsion energy273.927081
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=FULL/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 A1 3354 3134 0.85      
2 A1 1908 1783 39.62      
3 A1 1665 1556 3.29      
4 A1 1296 1211 152.30      
5 A1 1102 1030 22.25      
6 A1 886 827 7.77      
7 A1 632 591 0.22      
8 A1 399 373 10.07      
9 A2 946 884 0.00      
10 A2 736 688 0.00      
11 A2 243 227 0.00      
12 B1 844 788 73.64      
13 B1 634 592 0.71      
14 B1 163 153 2.29      
15 B2 3333 3115 1.24      
16 B2 1853 1732 412.80      
17 B2 1367 1278 0.36      
18 B2 1092 1020 89.73      
19 B2 916 856 151.32      
20 B2 709 663 33.17      
21 B2 560 523 5.26      

Unscaled Zero Point Vibrational Energy (zpe) 12319.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 11511.3 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=FULL/6-31G**
ABC
0.22894 0.08115 0.05992

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.974
C2 0.000 1.132 0.156
C3 0.000 -1.132 0.156
O4 0.000 2.254 0.598
O5 0.000 -2.254 0.598
C6 0.000 0.669 -1.255
C7 0.000 -0.669 -1.255
H8 0.000 1.354 -2.086
H9 0.000 -1.354 -2.086

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.39671.39672.28512.28512.32802.32803.34693.3469
C21.39672.26451.20543.41481.48592.28882.25383.3486
C31.39672.26453.41481.20542.28881.48593.34862.2538
O42.28511.20543.41484.50782.43853.46112.83104.4971
O52.28513.41481.20544.50783.46112.43854.49712.8310
C62.32801.48592.28882.43853.46111.33841.07692.1874
C72.32802.28881.48593.46112.43851.33842.18741.0769
H83.34692.25383.34862.83104.49711.07692.18742.7085
H93.34693.34862.25384.49712.83102.18741.07692.7085

picture of Maleic Anhydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 O4 122.674 O1 C2 C6 107.683
O1 C3 O5 122.674 O1 C3 C7 107.683
C2 O1 C3 108.318 C2 C6 C7 108.158
C2 C6 H8 122.339 C3 C7 C6 108.158
C3 C7 H9 122.339 O4 C2 C6 129.643
O5 C3 C7 129.643 C6 C7 H9 129.502
C7 C6 H8 129.502
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability