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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-372.678803
Energy at 298.15K-372.681586
HF Energy-372.261993
Nuclear repulsion energy265.120840
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3564 3168 6.45      
2 A1 1838 1633 3.25      
3 A1 1705 1516 2.75      
4 A1 1293 1149 99.79      
5 A1 1133 1007 9.39      
6 A1 861 766 0.42      
7 A1 645 573 0.41      
8 A1 383 341 7.64      
9 A2 1021 908 0.00      
10 A2 723 643 0.00      
11 A2 274 244 0.00      
12 B1 838 745 30.43      
13 B1 575 511 2.53      
14 B1 148 131 0.44      
15 B2 3534 3142 13.12      
16 B2 1768 1572 88.95      
17 B2 1424 1266 0.10      
18 B2 1146 1018 142.89      
19 B2 949 843 38.98      
20 B2 729 648 3.04      
21 B2 545 484 2.16      

Unscaled Zero Point Vibrational Energy (zpe) 12546.7 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 11152.7 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/STO-3G
ABC
0.21079 0.07667 0.05622

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.018
C2 0.000 1.161 0.157
C3 0.000 -1.161 0.157
O4 0.000 2.324 0.625
O5 0.000 -2.324 0.625
C6 0.000 0.675 -1.308
C7 0.000 -0.675 -1.308
H8 0.000 1.367 -2.162
H9 0.000 -1.367 -2.162

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.44451.44452.35742.35742.42202.42203.46113.4611
C21.44452.32101.25433.51611.54422.34902.32893.4305
C31.44452.32103.51611.25432.34901.54423.43052.3289
O42.35741.25433.51614.64882.54143.56852.94714.6253
O52.35743.51611.25434.64883.56852.54144.62532.9471
C62.42201.54422.34902.54143.56851.34991.09892.2130
C72.42202.34901.54423.56852.54141.34992.21301.0989
H83.46112.32893.43052.94714.62531.09892.21302.7334
H93.46113.43052.32894.62532.94712.21301.09892.7334

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 121.575 O1 C2 C6 108.218
O1 C3 O5 121.575 O1 C3 C7 108.218
C2 O1 C3 106.911 C2 C6 C7 108.326
C2 C6 H8 122.661 C3 C7 C6 108.326
C3 C7 H9 122.661 O4 C2 C6 130.207
O5 C3 C7 130.207 C6 C7 H9 129.013
C7 C6 H8 129.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability