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All results from a given calculation for C4H6O (Furan, 2,5-dihydro-)

using model chemistry: LSDA/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-229.971977
Energy at 298.15K-229.979030
Nuclear repulsion energy175.005012
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 LSDA/6-31G**
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 3180 3121 3.19      
2 A1 2899 2845 5.54      
3 A1 1683 1652 0.23      
4 A1 1473 1445 2.65      
5 A1 1351 1325 2.95      
6 A1 1085 1065 1.80      
7 A1 1001 982 4.32      
8 A1 940 923 19.48      
9 A1 755 741 7.23      
10 A2 2908 2853 0.00      
11 A2 1187 1165 0.00      
12 A2 1018 999 0.00      
13 A2 909 892 0.00      
14 A2 384 377 0.00      
15 B1 2910 2856 99.81      
16 B1 1126 1105 4.97      
17 B1 985 967 11.75      
18 B1 651 639 29.95      
19 B1 95 93 6.07      
20 B2 3158 3099 0.28      
21 B2 2889 2835 153.23      
22 B2 1456 1429 0.76      
23 B2 1340 1315 0.55      
24 B2 1271 1247 0.91      
25 B2 1156 1134 101.48      
26 B2 918 901 0.74      
27 B2 799 784 1.99      

Unscaled Zero Point Vibrational Energy (zpe) 19763.5 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 19394.0 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 LSDA/6-31G**
ABC
0.27022 0.26789 0.14177

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.176
C2 0.000 1.157 0.369
C3 0.000 0.666 -1.033
C4 0.000 -0.666 -1.033
C5 0.000 -1.157 0.369
H6 0.891 1.787 0.593
H7 -0.891 1.787 0.593
H8 -0.891 -1.787 0.593
H9 0.891 -1.787 0.593
H10 0.000 1.323 -1.907
H11 0.000 -1.323 -1.907

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.41072.30732.30731.41072.08012.08012.08012.08013.35463.3546
C21.41071.48592.30012.31451.11391.11393.08423.08422.28203.3660
C32.30731.48591.33192.30012.16692.16693.07493.07491.09302.1720
C42.30732.30011.33191.48593.07493.07492.16692.16692.17201.0930
C51.41072.31452.30011.48593.08423.08421.11391.11393.36602.2820
H62.08011.11392.16693.07493.08421.78243.99363.57382.69444.0881
H72.08011.11392.16693.07493.08421.78243.57383.99362.69444.0881
H82.08013.08423.07492.16691.11393.99363.57381.78244.08812.6944
H92.08013.08423.07492.16691.11393.57383.99361.78244.08812.6944
H103.35462.28201.09302.17203.36602.69442.69444.08814.08812.6452
H113.35463.36602.17201.09302.28204.08814.08812.69442.69442.6452

picture of Furan, 2,5-dihydro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 C3 105.576 O1 C2 H6 110.407
O1 C2 H7 110.407 O1 C5 C4 105.576
O1 C5 H8 110.407 O1 C5 H9 110.407
C2 O1 C5 110.232 C2 C3 C4 109.308
C2 C3 H10 123.766 C3 C2 H6 112.125
C3 C2 H7 112.125 C3 C4 C5 109.308
C3 C4 H11 126.926 C4 C3 H10 126.926
C4 C5 H8 112.125 C4 C5 H9 112.125
C5 C4 H11 123.766 H6 C2 H7 106.271
H8 C5 H9 106.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.435      
2 C -0.057      
3 C -0.118      
4 C -0.118      
5 C -0.057      
6 H 0.134      
7 H 0.134      
8 H 0.134      
9 H 0.134      
10 H 0.125      
11 H 0.125      


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 -1.584 1.584
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.787 0.000 0.000
y 0.000 -25.913 0.000
z 0.000 0.000 -31.339
Traceless
 xyz
x -2.161 0.000 0.000
y 0.000 5.151 0.000
z 0.000 0.000 -2.989
Polar
3z2-r2-5.978
x2-y2-4.875
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.578 0.000 0.000
y 0.000 8.848 0.000
z 0.000 0.000 6.086


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000