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All results from a given calculation for C4H6O (Furan, 2,3-dihydro-)

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-230.399051
Energy at 298.15K-230.406409
HF Energy-229.788695
Nuclear repulsion energy175.137138
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 CISD/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 3384 3133 8.82      
2 A 3358 3109 1.30      
3 A 3250 3009 38.77      
4 A 3204 2966 32.59      
5 A 3175 2939 38.30      
6 A 3154 2920 40.10      
7 A 1799 1665 56.18      
8 A 1620 1500 0.12      
9 A 1595 1477 0.17      
10 A 1496 1385 4.27      
11 A 1415 1310 5.12      
12 A 1389 1286 6.47      
13 A 1319 1221 7.72      
14 A 1285 1189 17.81      
15 A 1240 1148 70.20      
16 A 1167 1080 47.59      
17 A 1144 1059 6.50      
18 A 1075 995 13.14      
19 A 1006 932 32.25      
20 A 990 916 21.45      
21 A 976 904 1.84      
22 A 900 833 4.46      
23 A 876 811 6.84      
24 A 777 719 36.54      
25 A 714 661 1.53      
26 A 472 437 24.08      
27 A 126 116 2.47      

Unscaled Zero Point Vibrational Energy (zpe) 21451.9 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 19860.1 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 CISD/6-31G*
ABC
0.27268 0.26333 0.14193

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.119 2.020 0.107
C2 0.612 1.073 0.053
H3 2.234 -0.384 0.031
C4 1.190 -0.117 0.011
O5 0.336 -1.175 -0.088
H6 -1.242 1.218 -1.051
H7 -1.453 1.410 0.683
C8 -0.878 0.882 -0.077
H9 -1.639 -1.124 -0.633
H10 -1.319 -0.908 1.095
C11 -0.988 -0.643 0.091

Atom - Atom Distances (Å)
  H1 C2 H3 C4 O5 H6 H7 C8 H9 H10 C11
H11.07602.65132.14053.29522.74892.70602.30634.24763.93663.3964
C21.07602.18021.32342.26852.16242.18531.50813.21952.95602.3467
H32.65132.18021.07732.05953.97674.15173.36153.99853.74533.2330
C42.14051.32341.07731.36342.97043.12572.29893.07182.84552.2427
O53.29522.26852.05951.36343.02303.23582.38802.04942.05091.4376
H62.74892.16243.97672.97043.02301.75711.09202.41183.02202.1981
H72.70602.18534.15173.12573.23581.75711.08952.86102.35812.1864
C82.30631.50813.36152.29892.38801.09201.08952.21632.18501.5385
H94.24763.21953.99853.07182.04942.41182.86102.21631.77111.0860
H103.93662.95603.74532.84552.05093.02202.35812.18501.77111.0899
C113.39642.34673.23302.24271.43762.19812.18641.53851.08601.0899

picture of Furan, 2,3-dihydro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 C4 125.960 H1 C2 C8 125.546
C2 C4 H3 130.216 C2 C4 O5 115.191
C2 C8 H6 111.536 C2 C8 H7 113.575
C2 C8 C11 100.754 H3 C4 O5 114.589
C4 C2 C8 108.383 C4 O5 C11 106.363
O5 C11 C8 106.672 O5 C11 H9 107.791
O5 C11 H10 107.679 H6 C8 H7 107.312
H6 C8 C11 112.252 H7 C8 C11 111.461
C8 C11 H9 114.128 C8 C11 H10 111.326
H9 C11 H10 108.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability