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All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYPultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-246.052078
Energy at 298.15K 
HF Energy-246.052078
Nuclear repulsion energy162.219634
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 B3LYPultrafine/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3293 3178 0.07 104.03 0.11 0.20
2 A' 3265 3151 0.02 55.62 0.59 0.75
3 A' 3247 3133 1.49 87.19 0.39 0.56
4 A' 1603 1547 8.33 1.31 0.10 0.18
5 A' 1463 1412 29.00 28.36 0.29 0.45
6 A' 1403 1354 7.76 1.67 0.26 0.42
7 A' 1251 1207 6.03 11.79 0.21 0.35
8 A' 1162 1122 18.89 3.90 0.59 0.74
9 A' 1128 1088 7.85 9.61 0.13 0.23
10 A' 1049 1012 5.37 3.99 0.62 0.77
11 A' 935 902 11.51 3.40 0.53 0.69
12 A' 922 890 0.97 1.46 0.60 0.75
13 A' 897 866 22.92 5.08 0.16 0.27
14 A" 917 885 3.95 1.78 0.75 0.86
15 A" 872 841 0.21 0.16 0.75 0.86
16 A" 793 766 42.75 1.02 0.75 0.86
17 A" 652 629 2.99 0.37 0.75 0.86
18 A" 611 590 11.46 1.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12731.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12285.8 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 B3LYPultrafine/6-31G(2df,p)
ABC
0.32828 0.32147 0.16242

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.126 0.367 0.000
C2 0.616 -0.960 0.000
C3 0.000 1.124 0.000
N4 -0.694 -0.989 0.000
O5 -1.090 0.345 0.000
H6 2.152 0.694 0.000
H7 1.160 -1.894 0.000
H8 -0.183 2.187 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C11.42201.35722.26972.21681.07662.26132.2425
C21.42202.17331.30992.14782.25791.08083.2473
C31.35722.17332.22391.34022.19443.23331.0789
N42.26971.30992.22391.39123.30642.06283.2169
O52.21682.14781.34021.39123.26113.17402.0537
H61.07662.25792.19443.30643.26112.77232.7716
H72.26131.08083.23332.06283.17402.77234.2966
H82.24253.24731.07893.21692.05372.77164.2966

picture of Isoxazole state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 112.303 C1 C2 H7 128.734
C1 C3 O5 110.535 C1 C3 H8 133.687
C2 C1 C3 102.859 C2 C1 H6 128.763
C2 N4 O5 105.300 C3 C1 H6 128.378
C3 O5 N4 109.003 N4 C2 H7 118.963
O5 C3 H8 115.778
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.247      
2 C 0.036      
3 C 0.080      
4 N -0.129      
5 O -0.154      
6 H 0.125      
7 H 0.135      
8 H 0.153      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.447 1.486 0.000 2.863
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.001 -2.484 0.000
y -2.484 -24.768 0.000
z 0.000 0.000 -29.290
Traceless
 xyz
x -0.972 -2.484 0.000
y -2.484 3.877 0.000
z 0.000 0.000 -2.905
Polar
3z2-r2-5.811
x2-y2-3.232
xy-2.484
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.129 -0.227 0.000
y -0.227 6.836 0.000
z 0.000 0.000 2.921


<r2> (average value of r2) Å2
<r2> 76.430
(<r2>)1/2 8.742