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

using model chemistry: MP2=FULL/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=FULL/3-21G*
 hartrees
Energy at 0K-375.830861
Energy at 298.15K-375.834016
HF Energy-375.092400
Nuclear repulsion energy268.455477
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/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 3307 3135 0.49      
2 A1 1800 1706 21.76      
3 A1 1614 1530 2.13      
4 A1 1195 1133 49.05      
5 A1 1079 1023 110.35      
6 A1 801 760 2.48      
7 A1 619 587 0.04      
8 A1 383 363 5.83      
9 A2 969 919 0.00      
10 A2 752 713 0.00      
11 A2 282 268 0.00      
12 B1 864 819 96.90      
13 B1 628 595 0.07      
14 B1 164 156 0.42      
15 B2 3282 3111 0.69      
16 B2 1727 1637 246.07      
17 B2 1359 1288 7.27      
18 B2 987 935 58.99      
19 B2 828 785 143.13      
20 B2 692 656 62.87      
21 B2 539 511 11.42      

Unscaled Zero Point Vibrational Energy (zpe) 11934.8 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 11314.2 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/3-21G*
ABC
0.22150 0.07747 0.05739

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.168 0.155
C3 0.000 -1.168 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
O11.44401.44402.34242.34242.37502.37503.39873.3987
C21.44402.33671.22393.50471.51312.32992.27873.3893
C31.44402.33673.50471.22392.32991.51313.38932.2787
O42.34241.22393.50474.61542.48943.52102.88344.5550
O52.34243.50471.22394.61543.52102.48944.55502.8834
C62.37501.51312.32992.48943.52101.34331.07972.1874
C72.37502.32991.51313.52102.48941.34332.18741.0797
H83.39872.27873.38932.88344.55501.07972.18742.6941
H93.39873.38932.27874.55502.88342.18741.07972.6941

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 106.833
O1 C3 O5 122.583 O1 C3 C7 106.833
C2 O1 C3 108.009 C2 C6 C7 109.162
C2 C6 H8 122.116 C3 C7 C6 109.162
C3 C7 H9 122.116 O4 C2 C6 130.584
O5 C3 C7 130.584 C6 C7 H9 128.722
C7 C6 H8 128.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability