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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (Maleic Anhydride)

using model chemistry: BLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-377.114417
Energy at 298.15K-377.117480
HF Energy-377.114417
Nuclear repulsion energy268.123800
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 BLYP/3-21G
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 3215 3197 0.00      
2 A1 1786 1776 27.70      
3 A1 1588 1580 3.17      
4 A1 1156 1150 41.28      
5 A1 1040 1035 87.35      
6 A1 788 784 4.23      
7 A1 597 594 0.36      
8 A1 365 363 5.36      
9 A2 988 982 0.00      
10 A2 751 746 0.00      
11 A2 284 283 0.00      
12 B1 856 851 74.86      
13 B1 621 617 0.00      
14 B1 168 167 0.65      
15 B2 3192 3174 0.08      
16 B2 1717 1708 308.99      
17 B2 1309 1302 8.95      
18 B2 958 953 14.93      
19 B2 767 763 61.96      
20 B2 649 645 78.50      
21 B2 517 515 8.28      

Unscaled Zero Point Vibrational Energy (zpe) 11656.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 11592.1 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 BLYP/3-21G
ABC
0.22200 0.07719 0.05727

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.013
C2 0.000 1.172 0.151
C3 0.000 -1.172 0.151
O4 0.000 2.311 0.597
O5 0.000 -2.311 0.597
C6 0.000 0.673 -1.270
C7 0.000 -0.673 -1.270
H8 0.000 1.355 -2.114
H9 0.000 -1.355 -2.114

Atom - Atom Distances (Å)
  O1 C2 C3 O4 O5 C6 C7 H8 H9
O11.45501.45502.34842.34842.38072.38073.40813.4081
C21.45502.34371.22363.51151.50642.32872.27223.3932
C31.45502.34373.51151.22362.32871.50643.39322.2722
O42.34841.22363.51154.62242.48433.52012.87464.5596
O52.34843.51151.22364.62243.52012.48434.55962.8746
C62.38071.50642.32872.48433.52011.34561.08482.1962
C72.38072.32871.50643.52012.48431.34562.19621.0848
H83.40812.27223.39322.87464.55961.08482.19622.7099
H93.40813.39322.27224.55962.87462.19621.08482.7099

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 122.268 O1 C2 C6 107.003
O1 C3 O5 122.268 O1 C3 C7 107.003
C2 O1 C3 107.299 C2 C6 C7 109.347
C2 C6 H8 121.691 C3 C7 C6 109.347
C3 C7 H9 121.691 O4 C2 C6 130.729
O5 C3 C7 130.729 C6 C7 H9 128.962
C7 C6 H8 128.962
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.434      
2 C 0.586      
3 C 0.586      
4 O -0.395      
5 O -0.395      
6 C -0.191      
7 C -0.191      
8 H 0.217      
9 H 0.217      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -3.966 3.966
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.489 0.000 0.000
y 0.000 -45.876 0.000
z 0.000 0.000 -36.278
Traceless
 xyz
x 3.587 0.000 0.000
y 0.000 -8.992 0.000
z 0.000 0.000 5.405
Polar
3z2-r210.810
x2-y28.387
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.204 0.000 0.000
y 0.000 10.502 0.000
z 0.000 0.000 5.807


<r2> (average value of r2) Å2
<r2> 178.451
(<r2>)1/2 13.359