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

using model chemistry: MP2=FULL/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=FULL/6-311G**
 hartrees
Energy at 0K-378.552672
Energy at 298.15K-378.555910
HF Energy-377.316501
Nuclear repulsion energy274.724337
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/6-311G**
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 3304 3134 0.78      
2 A1 1901 1803 42.29      
3 A1 1639 1554 3.26      
4 A1 1287 1221 163.12      
5 A1 1076 1021 21.94      
6 A1 884 839 5.75      
7 A1 634 601 0.59      
8 A1 405 385 9.65      
9 A2 948 899 0.00      
10 A2 757 718 0.00      
11 A2 238 226 0.00      
12 B1 849 806 72.16      
13 B1 638 605 0.01      
14 B1 160 152 1.93      
15 B2 3282 3113 1.06      
16 B2 1847 1752 451.29      
17 B2 1336 1267 0.20      
18 B2 1072 1017 94.77      
19 B2 923 876 151.44      
20 B2 705 668 37.90      
21 B2 560 531 6.66      

Unscaled Zero Point Vibrational Energy (zpe) 12221.2 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 11593.0 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=FULL/6-311G**
ABC
0.22859 0.08194 0.06032

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.972
C2 0.000 1.128 0.160
C3 0.000 -1.128 0.160
O4 0.000 2.241 0.598
O5 0.000 -2.241 0.598
C6 0.000 0.670 -1.258
C7 0.000 -0.670 -1.258
H8 0.000 1.363 -2.088
H9 0.000 -1.363 -2.088

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.38971.38972.27202.27202.32792.32793.34923.3492
C21.38972.25651.19583.39761.49062.28992.26043.3554
C31.38972.25653.39761.19582.28991.49063.35542.2604
O42.27201.19583.39764.48222.43193.45202.82584.4945
O52.27203.39761.19584.48223.45202.43194.49452.8258
C62.32791.49062.28992.43193.45201.33921.08122.1952
C72.32792.28991.49063.45202.43191.33922.19521.0812
H83.34922.26043.35542.82584.49451.08122.19522.7252
H93.34923.35542.26044.49452.82582.19521.08122.7252

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 122.813 O1 C2 C6 107.799
O1 C3 O5 122.813 O1 C3 C7 107.799
C2 O1 C3 108.562 C2 C6 C7 107.920
C2 C6 H8 122.217 C3 C7 C6 107.920
C3 C7 H9 122.217 O4 C2 C6 129.388
O5 C3 C7 129.388 C6 C7 H9 129.863
C7 C6 H8 129.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability