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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-378.574131
Energy at 298.15K-378.576938
HF Energy-377.347407
Nuclear repulsion energy274.837775
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/TZVP
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 3313 3156 1.10      
2 A1 1883 1794 38.55      
3 A1 1643 1565 2.98      
4 A1 1274 1214 154.23      
5 A1 1090 1038 25.71      
6 A1 878 836 5.57      
7 A1 637 607 0.88      
8 A1 406 387 8.78      
9 A2 849 808 0.00      
10 A2 666 635 0.00      
11 A2 46 44 0.00      
12 B1 797 759 71.17      
13 B1 608 579 0.01      
14 B1 147 140 2.09      
15 B2 3292 3136 1.52      
16 B2 1827 1741 500.92      
17 B2 1349 1285 0.78      
18 B2 1073 1022 90.17      
19 B2 911 868 183.30      
20 B2 703 669 47.07      
21 B2 565 538 8.77      

Unscaled Zero Point Vibrational Energy (zpe) 11976.8 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 11410.3 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/TZVP
ABC
0.22911 0.08195 0.06036

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.973
C2 0.000 1.129 0.157
C3 0.000 -1.129 0.157
O4 0.000 2.242 0.598
O5 0.000 -2.242 0.598
C6 0.000 0.667 -1.256
C7 0.000 -0.667 -1.256
H8 0.000 1.357 -2.084
H9 0.000 -1.357 -2.084

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.39261.39262.27282.27282.32642.32643.34453.3445
C21.39262.25751.19663.39891.48662.28522.25293.3467
C31.39262.25753.39891.19662.28521.48663.34672.2529
O42.27281.19663.39894.48312.43173.44882.82374.4873
O52.27283.39891.19664.48313.44882.43174.48732.8237
C62.32641.48662.28522.43173.44881.33421.07772.1866
C72.32642.28521.48663.44882.43171.33422.18661.0777
H83.34452.25293.34672.82374.48731.07772.18662.7130
H93.34453.34672.25294.48732.82372.18661.07772.7130

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 122.571 O1 C2 C6 107.759
O1 C3 O5 122.571 O1 C3 C7 107.759
C2 O1 C3 108.295 C2 C6 C7 108.093
C2 C6 H8 122.136 C3 C7 C6 108.093
C3 C7 H9 122.136 O4 C2 C6 129.670
O5 C3 C7 129.670 C6 C7 H9 129.771
C7 C6 H8 129.771
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability