return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

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 C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-375.818722
Energy at 298.15K-375.821875
HF Energy-375.092309
Nuclear repulsion energy268.420237
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 A1 3306 3145 0.48      
2 A1 1799 1712 21.81      
3 A1 1613 1535 2.12      
4 A1 1195 1137 48.92      
5 A1 1079 1026 110.48      
6 A1 801 762 2.49      
7 A1 619 589 0.04      
8 A1 383 364 5.84      
9 A2 968 921 0.00      
10 A2 752 715 0.00      
11 A2 282 268 0.00      
12 B1 863 821 96.98      
13 B1 628 597 0.07      
14 B1 164 156 0.42      
15 B2 3282 3122 0.67      
16 B2 1727 1643 246.28      
17 B2 1359 1293 7.27      
18 B2 986 938 58.68      
19 B2 827 787 143.05      
20 B2 691 658 63.25      
21 B2 539 513 11.53      

Unscaled Zero Point Vibrational Energy (zpe) 11931.6 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 11350.5 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
0.22144 0.07745 0.05738

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.004
C2 0.000 1.169 0.155
C3 0.000 -1.169 0.155
O4 0.000 2.308 0.602
O5 0.000 -2.308 0.602
C6 0.000 0.672 -1.274
C7 0.000 -0.672 -1.274
H8 0.000 1.347 -2.117
H9 0.000 -1.347 -2.117

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.44431.44432.34272.34272.37542.37543.39923.3992
C21.44432.33701.22403.50511.51332.33022.27893.3898
C31.44432.33703.50511.22402.33021.51333.38982.2789
O42.34271.22403.50514.61602.48973.52142.88364.5556
O52.34273.50511.22404.61603.52142.48974.55562.8836
C62.37541.51332.33022.48973.52141.34351.07982.1877
C72.37542.33021.51333.52142.48971.34352.18771.0798
H83.39922.27893.38982.88364.55561.07982.18772.6945
H93.39923.38982.27894.55562.88362.18771.07982.6945

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 122.583 O1 C2 C6 106.835
O1 C3 O5 122.583 O1 C3 C7 106.835
C2 O1 C3 108.004 C2 C6 C7 109.163
C2 C6 H8 122.112 C3 C7 C6 109.163
C3 C7 H9 122.112 O4 C2 C6 130.582
O5 C3 C7 130.582 C6 C7 H9 128.725
C7 C6 H8 128.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability