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/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 QCISD/6-31G**
 hartrees
Energy at 0K-378.284336
Energy at 298.15K 
HF Energy-377.227945
Nuclear repulsion energy273.985458
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/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 3342 3146 0.29      
2 A1 1953 1838 56.75      
3 A1 1692 1593 1.43      
4 A1 1312 1235 158.51      
5 A1 1106 1041 17.77      
6 A1 888 836 6.40      
7 A1 640 603 0.23      
8 A1 403 380 12.37      
9 A2 945 890 0.00      
10 A2 734 691 0.00      
11 A2 244 230 0.00      
12 B1 842 793 79.87      
13 B1 634 597 1.36      
14 B1 161 151 2.82      
15 B2 3321 3126 0.43      
16 B2 1885 1774 552.16      
17 B2 1372 1292 0.03      
18 B2 1112 1047 108.88      
19 B2 940 885 127.79      
20 B2 717 675 27.69      
21 B2 562 529 3.82      

Unscaled Zero Point Vibrational Energy (zpe) 12402.4 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 11675.6 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/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.972
C2 0.000 1.133 0.160
C3 0.000 -1.133 0.160
O4 0.000 2.249 0.601
O5 0.000 -2.249 0.601
C6 0.000 0.669 -1.261
C7 0.000 -0.669 -1.261
H8 0.000 1.358 -2.090
H9 0.000 -1.358 -2.090

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.39381.39382.27972.27972.33072.33073.34923.3492
C21.39382.26561.20093.41101.49452.29432.26083.3561
C31.39382.26563.41101.20092.29431.49453.35612.2608
O42.27971.20093.41104.49892.44293.46192.83534.5006
O52.27973.41101.20094.49893.46192.44294.50062.8353
C62.33071.49452.29432.44293.46191.33741.07792.1894
C72.33072.29431.49453.46192.44291.33742.18941.0779
H83.34922.26083.35612.83534.50061.07792.18942.7153
H93.34923.35612.26084.50062.83532.18941.07792.7153

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 122.774 O1 C2 C6 107.546
O1 C3 O5 122.774 O1 C3 C7 107.546
C2 O1 C3 108.726 C2 C6 C7 108.091
C2 C6 H8 122.178 C3 C7 C6 108.091
C3 C7 H9 122.178 O4 C2 C6 129.680
O5 C3 C7 129.680 C6 C7 H9 129.731
C7 C6 H8 129.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability