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: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-378.261632
Energy at 298.15K-378.264821
HF Energy-377.226047
Nuclear repulsion energy273.630792
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 MP2/6-31G**
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 3351 3139 0.81      
2 A1 1902 1782 39.74      
3 A1 1661 1556 3.22      
4 A1 1294 1212 152.15      
5 A1 1100 1030 22.04      
6 A1 884 827 7.85      
7 A1 631 591 0.22      
8 A1 398 373 10.05      
9 A2 939 879 0.00      
10 A2 725 679 0.00      
11 A2 240 224 0.00      
12 B1 835 782 73.56      
13 B1 629 589 0.76      
14 B1 161 151 2.30      
15 B2 3331 3119 1.22      
16 B2 1848 1731 411.31      
17 B2 1365 1278 0.32      
18 B2 1089 1020 88.74      
19 B2 913 855 152.17      
20 B2 707 662 33.57      
21 B2 558 523 5.38      

Unscaled Zero Point Vibrational Energy (zpe) 12279.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 11499.9 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 MP2/6-31G**
ABC
0.22841 0.08099 0.05979

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.976
C2 0.000 1.134 0.157
C3 0.000 -1.134 0.157
O4 0.000 2.256 0.599
O5 0.000 -2.256 0.599
C6 0.000 0.670 -1.257
C7 0.000 -0.670 -1.257
H8 0.000 1.356 -2.088
H9 0.000 -1.356 -2.088

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.39861.39862.28752.28752.33082.33083.35063.3506
C21.39862.26721.20643.41851.48752.29142.25593.3522
C31.39862.26723.41851.20642.29141.48753.35222.2559
O42.28751.20643.41854.51232.44103.46482.83384.5018
O52.28753.41851.20644.51233.46482.44104.50182.8338
C62.33081.48752.29142.44103.46481.33991.07792.1898
C72.33082.29141.48753.46482.44101.33992.18981.0779
H83.35062.25593.35222.83384.50181.07792.18982.7116
H93.35063.35222.25594.50182.83382.18981.07792.7116

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 122.659 O1 C2 C6 107.687
O1 C3 O5 122.659 O1 C3 C7 107.687
C2 O1 C3 108.302 C2 C6 C7 108.162
C2 C6 H8 122.322 C3 C7 C6 108.162
C3 C7 H9 122.322 O4 C2 C6 129.654
O5 C3 C7 129.654 C6 C7 H9 129.516
C7 C6 H8 129.516
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability