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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-378.765974
Energy at 298.15K-378.759784
HF Energy-377.230166
Nuclear repulsion energy278.616438
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 HF/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 3467 3267 0.93      
2 A1 2154 2029 107.42      
3 A1 1823 1717 1.18      
4 A1 1433 1350 232.77      
5 A1 1180 1112 14.76      
6 A1 956 901 6.13      
7 A1 697 656 0.33      
8 A1 444 419 20.00      
9 A2 1097 1034 0.00      
10 A2 843 794 0.00      
11 A2 285 269 0.00      
12 B1 957 902 117.69      
13 B1 713 671 3.65      
14 B1 176 166 4.78      
15 B2 3446 3247 0.59      
16 B2 2074 1954 964.32      
17 B2 1468 1383 0.36      
18 B2 1216 1145 123.21      
19 B2 1057 996 83.28      
20 B2 776 731 19.80      
21 B2 608 573 1.40      

Unscaled Zero Point Vibrational Energy (zpe) 13434.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 12658.4 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/6-31G*
ABC
0.22870 0.08115 0.05990

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.975
C2 0.000 1.132 0.156
C3 0.000 -1.132 0.156
O4 0.000 2.254 0.598
O5 0.000 -2.254 0.598
C6 0.000 0.669 -1.256
C7 0.000 -0.669 -1.256
H8 0.000 1.359 -2.090
H9 0.000 -1.359 -2.090

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.39691.39692.28502.28502.32862.32863.35243.3524
C21.39692.26431.20553.41461.48612.28892.25793.3542
C31.39692.26433.41461.20552.28891.48613.35422.2579
O42.28501.20553.41464.50752.43893.46142.83354.5030
O52.28503.41461.20554.50753.46142.43894.50302.8335
C62.32861.48612.28892.43893.46141.33851.08232.1928
C72.32862.28891.48613.46142.43891.33852.19281.0823
H83.35242.25793.35422.83354.50301.08232.19282.7173
H93.35243.35422.25794.50302.83352.19281.08232.7173

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 123.345 O1 C2 C6 107.215
O1 C3 O5 123.345 O1 C3 C7 107.215
C2 O1 C3 109.988 C2 C6 C7 107.790
C2 C6 H8 122.177 C3 C7 C6 107.790
C3 C7 H9 122.177 O4 C2 C6 129.440
O5 C3 C7 129.440 C6 C7 H9 130.033
C7 C6 H8 130.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability