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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-378.312575
Energy at 298.15K-378.315842
HF Energy-377.253667
Nuclear repulsion energy273.485994
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/cc-pVDZ
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 3314 3150 1.12      
2 A1 1903 1809 45.28      
3 A1 1644 1563 3.34      
4 A1 1294 1230 159.20      
5 A1 1063 1011 18.54      
6 A1 885 841 6.42      
7 A1 629 598 0.37      
8 A1 403 383 9.15      
9 A2 964 916 0.00      
10 A2 772 733 0.00      
11 A2 255 242 0.00      
12 B1 857 815 67.27      
13 B1 642 610 0.04      
14 B1 163 155 1.81      
15 B2 3292 3128 1.14      
16 B2 1849 1757 430.90      
17 B2 1333 1267 0.02      
18 B2 1071 1018 99.24      
19 B2 914 869 142.01      
20 B2 704 669 34.86      
21 B2 559 532 4.99      

Unscaled Zero Point Vibrational Energy (zpe) 12254.9 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 11647.0 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/cc-pVDZ
ABC
0.22647 0.08126 0.05980

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.976
C2 0.000 1.132 0.160
C3 0.000 -1.132 0.160
O4 0.000 2.250 0.602
O5 0.000 -2.250 0.602
C6 0.000 0.674 -1.263
C7 0.000 -0.674 -1.263
H8 0.000 1.370 -2.101
H9 0.000 -1.370 -2.101

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.39501.39502.28132.28132.33792.33793.36843.3684
C21.39502.26381.20253.41101.49512.29942.27433.3729
C31.39502.26383.41101.20252.29941.49513.37292.2743
O42.28131.20253.41104.50092.44183.46842.84304.5186
O52.28133.41101.20254.50093.46842.44184.51862.8430
C62.33791.49512.29942.44183.46841.34811.08992.2096
C72.33792.29941.49513.46842.44181.34812.20961.0899
H83.36842.27433.37292.84304.51861.08992.20962.7406
H93.36843.37292.27434.51862.84302.20961.08992.7406

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 122.689 O1 C2 C6 107.935
O1 C3 O5 122.689 O1 C3 C7 107.935
C2 O1 C3 108.464 C2 C6 C7 107.833
C2 C6 H8 122.463 C3 C7 C6 107.833
C3 C7 H9 122.463 O4 C2 C6 129.376
O5 C3 C7 129.376 C6 C7 H9 129.704
C7 C6 H8 129.704
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability