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

using model chemistry: MP2/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/STO-3G
 hartrees
Energy at 0K-372.676815
Energy at 298.15K-372.679597
HF Energy-372.261911
Nuclear repulsion energy265.091458
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/STO-3G
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 3563 3107 6.44      
2 A1 1837 1602 3.25      
3 A1 1704 1486 2.74      
4 A1 1292 1127 99.85      
5 A1 1132 987 9.41      
6 A1 861 751 0.42      
7 A1 645 562 0.41      
8 A1 383 334 7.64      
9 A2 1021 890 0.00      
10 A2 723 630 0.00      
11 A2 274 239 0.00      
12 B1 838 731 30.46      
13 B1 575 501 2.54      
14 B1 148 129 0.44      
15 B2 3534 3081 13.14      
16 B2 1768 1541 89.09      
17 B2 1424 1242 0.09      
18 B2 1145 999 142.88      
19 B2 949 827 38.98      
20 B2 728 635 3.04      
21 B2 545 475 2.16      

Unscaled Zero Point Vibrational Energy (zpe) 12544.0 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 10937.1 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/STO-3G
ABC
0.21072 0.07666 0.05621

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/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 2.325 0.625
O5 0.000 -2.325 0.625
C6 0.000 0.675 -1.309
C7 0.000 -0.675 -1.309
H8 0.000 1.367 -2.163
H9 0.000 -1.367 -2.163

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.44461.44462.35752.35752.42232.42233.46163.4616
C21.44462.32131.25433.51641.54452.34942.32923.4309
C31.44462.32133.51641.25432.34941.54453.43092.3292
O42.35751.25433.51644.64922.54173.56892.94754.6258
O52.35753.51641.25434.64923.56892.54174.62582.9475
C62.42231.54452.34942.54173.56891.35011.09902.2133
C72.42232.34941.54453.56892.54171.35012.21331.0990
H83.46162.32923.43092.94754.62581.09902.21332.7338
H93.46163.43092.32924.62582.94752.21331.09902.7338

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 121.576 O1 C2 C6 108.218
O1 C3 O5 121.576 O1 C3 C7 108.218
C2 O1 C3 106.914 C2 C6 C7 108.324
C2 C6 H8 122.659 C3 C7 C6 108.324
C3 C7 H9 122.659 O4 C2 C6 130.206
O5 C3 C7 130.206 C6 C7 H9 129.017
C7 C6 H8 129.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability