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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-377.795210
Energy at 298.15K-377.798157
HF Energy-377.073697
Nuclear repulsion energy265.300052
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/SDD
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 3284 3170 0.30      
2 A1 1712 1653 27.40      
3 A1 1575 1520 1.57      
4 A1 1181 1140 52.00      
5 A1 1052 1015 98.61      
6 A1 798 770 15.90      
7 A1 588 568 2.03      
8 A1 365 352 7.44      
9 A2 898 867 0.00      
10 A2 720 695 0.00      
11 A2 264 255 0.00      
12 B1 821 793 92.71      
13 B1 584 564 0.45      
14 B1 158 152 1.11      
15 B2 3250 3137 0.21      
16 B2 1655 1598 351.11      
17 B2 1330 1284 1.19      
18 B2 1019 983 60.70      
19 B2 768 742 146.53      
20 B2 662 639 142.72      
21 B2 512 495 39.59      

Unscaled Zero Point Vibrational Energy (zpe) 11597.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 11195.3 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/SDD
ABC
0.21875 0.07529 0.05601

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.017
C2 0.000 1.185 0.152
C3 0.000 -1.185 0.152
O4 0.000 2.340 0.604
O5 0.000 -2.340 0.604
C6 0.000 0.684 -1.281
C7 0.000 -0.684 -1.281
H8 0.000 1.369 -2.127
H9 0.000 -1.369 -2.127

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.46681.46682.37642.37642.39702.39703.42813.4281
C21.46682.36961.24093.55411.51762.35492.28583.4222
C31.46682.36963.55411.24092.35491.51763.42222.2858
O42.37641.24093.55414.68072.50923.56382.89854.6058
O52.37643.55411.24094.68073.56382.50924.60582.8985
C62.39701.51762.35492.50923.56381.36831.08802.2202
C72.39702.35491.51763.56382.50921.36832.22021.0880
H83.42812.28583.42222.89854.60581.08802.22022.7373
H93.42813.42222.28584.60582.89852.22021.08802.7373

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 122.498 O1 C2 C6 106.858
O1 C3 O5 122.498 O1 C3 C7 106.858
C2 O1 C3 107.756 C2 C6 C7 109.264
C2 C6 H8 121.751 C3 C7 C6 109.264
C3 C7 H9 121.751 O4 C2 C6 130.644
O5 C3 C7 130.644 C6 C7 H9 128.986
C7 C6 H8 128.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability