return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-378.784577
Energy at 298.15K-378.778498
HF Energy-377.228304
Nuclear repulsion energy278.919508
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 CBS-Q
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 3451 3451 0.83      
2 A1 2153 2153 115.95      
3 A1 1821 1821 1.25      
4 A1 1434 1434 242.84      
5 A1 1169 1169 13.73      
6 A1 957 957 5.97      
7 A1 696 696 0.65      
8 A1 448 448 19.31      
9 A2 1093 1093 0.00      
10 A2 859 859 0.00      
11 A2 286 286 0.00      
12 B1 961 961 111.10      
13 B1 717 717 3.01      
14 B1 176 176 4.46      
15 B2 3428 3428 0.46      
16 B2 2073 2073 1019.13      
17 B2 1456 1456 0.26      
18 B2 1208 1208 125.90      
19 B2 1057 1057 82.51      
20 B2 775 775 21.17      
21 B2 610 610 1.41      

Unscaled Zero Point Vibrational Energy (zpe) 13413.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13413.2 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 CBS-Q
ABC
0.22722 0.08162 0.06005

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.947
C2 0.000 1.113 0.168
C3 0.000 -1.113 0.168
O4 0.000 2.198 0.600
O5 0.000 -2.198 0.600
C6 0.000 0.660 -1.254
C7 0.000 -0.660 -1.254
H8 0.000 1.352 -2.074
H9 0.000 -1.352 -2.074

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.35801.35802.22542.22542.29702.29703.30923.3092
C21.35802.22561.16803.33901.49252.27232.25503.3319
C31.35802.22563.33901.16802.27231.49253.33192.2550
O42.22541.16803.33904.39642.40883.40612.80444.4441
O52.22543.33901.16804.39643.40612.40884.44412.8044
C62.29701.49252.27232.40883.40611.31911.07332.1721
C72.29702.27231.49253.40612.40881.31912.17211.0733
H83.30922.25503.33192.80444.44411.07332.17212.7035
H93.30923.33192.25504.44412.80442.17211.07332.7035

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 123.357 O1 C2 C6 107.289
O1 C3 O5 123.357 O1 C3 C7 107.289
C2 O1 C3 110.061 C2 C6 C7 107.680
C2 C6 H8 122.159 C3 C7 C6 107.680
C3 C7 H9 122.159 O4 C2 C6 129.354
O5 C3 C7 129.354 C6 C7 H9 130.161
C7 C6 H8 130.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability