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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-378.421059
Energy at 298.15K-378.424281
HF Energy-377.316060
Nuclear repulsion energy274.471173
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 MP2/6-311G**
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 3298 3134 0.72      
2 A1 1897 1803 42.36      
3 A1 1635 1553 3.17      
4 A1 1283 1219 163.07      
5 A1 1075 1022 22.06      
6 A1 881 837 5.63      
7 A1 632 600 0.60      
8 A1 404 384 9.57      
9 A2 943 896 0.00      
10 A2 753 715 0.00      
11 A2 236 224 0.00      
12 B1 846 803 72.07      
13 B1 635 603 0.01      
14 B1 159 151 1.91      
15 B2 3276 3113 1.00      
16 B2 1843 1752 450.99      
17 B2 1334 1268 0.24      
18 B2 1068 1015 92.74      
19 B2 920 874 152.95      
20 B2 702 667 38.64      
21 B2 559 531 6.83      

Unscaled Zero Point Vibrational Energy (zpe) 12189.0 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 11582.0 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 MP2/6-311G**
ABC
0.22808 0.08180 0.06021

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

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 0.161
C3 0.000 -1.129 0.161
O4 0.000 2.243 0.599
O5 0.000 -2.243 0.599
C6 0.000 0.670 -1.259
C7 0.000 -0.670 -1.259
H8 0.000 1.363 -2.090
H9 0.000 -1.363 -2.090

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.39121.39122.27392.27392.33072.33073.35233.3523
C21.39122.25891.19653.40071.49242.29242.26243.3582
C31.39122.25893.40071.19652.29241.49243.35822.2624
O42.27391.19653.40074.48582.43423.45512.82844.4980
O52.27393.40071.19654.48583.45512.43424.49802.8284
C62.33071.49242.29242.43423.45511.34031.08162.1965
C72.33072.29241.49243.45512.43421.34032.19651.0816
H83.35232.26243.35822.82844.49801.08162.19652.7267
H93.35233.35822.26244.49802.82842.19651.08162.7267

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 122.806 O1 C2 C6 107.800
O1 C3 O5 122.806 O1 C3 C7 107.800
C2 O1 C3 108.553 C2 C6 C7 107.924
C2 C6 H8 122.218 C3 C7 C6 107.924
C3 C7 H9 122.218 O4 C2 C6 129.394
O5 C3 C7 129.394 C6 C7 H9 129.858
C7 C6 H8 129.858
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability