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: QCISD/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 QCISD/3-21G
 hartrees
Energy at 0K-375.835703
Energy at 298.15K 
HF Energy-375.094322
Nuclear repulsion energy268.897407
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 QCISD/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 3263 3163 0.20      
2 A1 1854 1797 31.38      
3 A1 1632 1581 0.85      
4 A1 1194 1158 65.03      
5 A1 1082 1049 90.37      
6 A1 802 777 1.81      
7 A1 625 606 0.07      
8 A1 384 373 7.96      
9 A2 967 937 0.00      
10 A2 744 721 0.00      
11 A2 281 272 0.00      
12 B1 857 831 100.34      
13 B1 625 606 0.54      
14 B1 163 158 0.58      
15 B2 3239 3139 0.61      
16 B2 1774 1720 347.08      
17 B2 1349 1307 6.13      
18 B2 1007 976 89.43      
19 B2 860 833 122.73      
20 B2 705 683 38.67      
21 B2 540 523 6.31      

Unscaled Zero Point Vibrational Energy (zpe) 11973.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 11604.3 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 QCISD/3-21G
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.999
C2 0.000 1.166 0.158
C3 0.000 -1.166 0.158
O4 0.000 2.299 0.606
O5 0.000 -2.299 0.606
C6 0.000 0.671 -1.278
C7 0.000 -0.671 -1.278
H8 0.000 1.352 -2.120
H9 0.000 -1.352 -2.120

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.43771.43772.33242.33242.37402.37403.39943.3994
C21.43772.33271.21783.49411.51942.33262.28603.3961
C31.43772.33273.49411.21782.33261.51943.39612.2860
O42.33241.21783.49414.59812.48953.51742.88554.5563
O52.33243.49411.21784.59813.51742.48954.55632.8855
C62.37401.51942.33262.48953.51741.34291.08262.1917
C72.37402.33261.51943.51742.48951.34292.19171.0826
H83.39942.28603.39612.88554.55631.08262.19172.7041
H93.39943.39612.28604.55632.88552.19171.08262.7041

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 122.675 O1 C2 C6 106.769
O1 C3 O5 122.675 O1 C3 C7 106.769
C2 O1 C3 108.443 C2 C6 C7 109.009
C2 C6 H8 122.040 C3 C7 C6 109.009
C3 C7 H9 122.040 O4 C2 C6 130.556
O5 C3 C7 130.556 C6 C7 H9 128.951
C7 C6 H8 128.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability