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All results from a given calculation for C5H8O (Furan, 2,3-dihydro-5-methyl-)

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 C1 1A
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-269.089449
Energy at 298.15K-269.098549
Nuclear repulsion energy239.334082
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 A 3196 3137 2.18      
2 A 3109 3051 5.21      
3 A 3056 2999 23.90      
4 A 3056 2998 5.80      
5 A 3024 2967 21.07      
6 A 2988 2932 14.22      
7 A 2954 2899 54.71      
8 A 2943 2888 38.71      
9 A 1728 1696 52.15      
10 A 1459 1432 5.03      
11 A 1436 1410 1.86      
12 A 1431 1404 4.17      
13 A 1408 1381 10.58      
14 A 1386 1360 52.46      
15 A 1349 1324 3.69      
16 A 1290 1266 7.43      
17 A 1241 1218 56.95      
18 A 1224 1201 10.06      
19 A 1184 1162 7.54      
20 A 1169 1147 4.91      
21 A 1053 1033 46.66      
22 A 1040 1021 1.41      
23 A 1019 1000 5.87      
24 A 998 979 12.84      
25 A 969 951 13.35      
26 A 946 928 3.93      
27 A 913 896 18.63      
28 A 849 833 2.73      
29 A 698 685 23.32      
30 A 664 651 2.26      
31 A 636 624 1.55      
32 A 548 538 1.60      
33 A 325 319 2.31      
34 A 223 219 6.47      
35 A 171 168 3.62      
36 A 153 150 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 25917.8 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 25433.1 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 LSDA/6-31G**
ABC
0.25447 0.11084 0.08126

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.334 -0.807 0.116
H2 -1.929 -1.446 -0.556
H3 -1.566 -1.087 1.164
O4 0.051 -1.083 -0.113
C5 -1.525 0.692 -0.095
H6 -2.238 1.116 0.634
H7 -1.921 0.933 -1.104
C8 -0.117 1.168 0.070
H9 0.205 2.208 0.124
C10 2.169 0.009 0.009
H11 2.525 -0.486 -0.912
H12 2.629 1.005 0.074
H13 2.521 -0.604 0.856
C14 0.701 0.109 0.004

Atom - Atom Distances (Å)
  C1 H2 H3 O4 C5 H6 H7 C8 H9 C10 H11 H12 H13 C14
C11.10171.10871.43071.52672.18662.20452.32153.38613.59884.00714.35843.93092.2354
H21.10171.79422.06102.22482.84122.44113.24244.28654.38524.57055.21364.74403.1067
H31.10871.79422.06012.18032.36293.05722.89583.88324.06054.62704.81314.12702.8141
O41.43072.06102.06012.37373.25992.98852.26523.30362.38642.66803.32332.69641.3633
C51.52672.22482.18032.37371.10381.10961.49542.31063.75774.29614.16874.35342.3033
H62.18662.84122.36293.25991.10381.77522.19522.72434.58615.25714.89995.06453.1697
H72.20452.44113.05722.98851.10961.77522.16482.76664.33764.67064.69995.09202.9629
C82.32153.24242.89582.26521.49542.19522.16481.08992.56363.26802.75043.27371.3401
H93.38614.28653.88323.30362.31062.72432.76661.08992.95063.70322.70623.71582.1603
C103.59884.38524.06052.38643.75774.58614.33762.56362.95061.10401.09931.10371.4710
H114.00714.57054.62702.66804.29615.25714.67063.26803.70321.10401.79041.77182.1256
H124.35845.21364.81313.32334.16874.89994.69992.75042.70621.09931.79041.79282.1268
H133.93094.74404.12702.69644.35345.06455.09203.27373.71581.10371.77181.79282.1322
C142.23543.10672.81411.36332.30333.16972.96291.34012.16031.47102.12562.12682.1322

picture of Furan, 2,3-dihydro-5-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 C14 106.253 C1 C5 H6 111.440
C1 C5 H7 112.531 C1 C5 C8 100.377
H2 C1 H3 108.518 H2 C1 O4 108.247
H2 C1 C5 114.688 H3 C1 O4 107.768
H3 C1 C5 110.649 O4 C1 C5 106.726
O4 C14 C8 113.841 O4 C14 C10 114.643
C5 C8 H9 125.975 C5 C8 C14 108.521
H6 C5 H7 106.648 H6 C5 C8 114.407
H7 C5 C8 111.555 C8 C14 C10 131.504
H9 C8 C14 125.188 H11 C10 H12 108.702
H11 C10 H13 106.751 H11 C10 C14 110.467
H12 C10 H13 108.939 H12 C10 C14 110.853
H13 C10 C14 111.008
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 C -0.061      
2 H 0.142      
3 H 0.139      
4 O -0.428      
5 C -0.316      
6 H 0.140      
7 H 0.144      
8 C -0.195      
9 H 0.106      
10 C -0.499      
11 H 0.166      
12 H 0.154      
13 H 0.165      
14 C 0.342      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.299 0.549 0.128 0.638
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.848 1.134 -0.028
y 1.134 -37.046 -0.219
z -0.028 -0.219 -36.978
Traceless
 xyz
x 5.164 1.134 -0.028
y 1.134 -2.632 -0.219
z -0.028 -0.219 -2.531
Polar
3z2-r2-5.062
x2-y25.197
xy1.134
xz-0.028
yz-0.219


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 10.063 -0.508 0.039
y -0.508 8.415 -0.007
z 0.039 -0.007 5.964


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