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

using model chemistry: MP2/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/CEP-121G*
 hartrees
Energy at 0K-41.807583
Energy at 298.15K-41.814872
HF Energy-41.110579
Nuclear repulsion energy93.591471
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 MP2/CEP-121G*
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 3281 3126 8.96      
2 A 3257 3103 1.38      
3 A 3182 3032 34.25      
4 A 3142 2993 23.62      
5 A 3076 2930 53.82      
6 A 3066 2922 42.53      
7 A 1635 1558 48.55      
8 A 1548 1475 0.76      
9 A 1527 1455 0.87      
10 A 1415 1348 2.56      
11 A 1348 1284 4.81      
12 A 1311 1249 5.64      
13 A 1245 1186 14.70      
14 A 1222 1165 15.85      
15 A 1164 1109 60.06      
16 A 1101 1049 19.25      
17 A 1081 1030 31.49      
18 A 1020 972 6.72      
19 A 956 911 7.97      
20 A 951 906 41.01      
21 A 873 832 7.88      
22 A 859 819 8.97      
23 A 827 788 8.37      
24 A 714 680 53.06      
25 A 648 617 1.28      
26 A 449 428 24.35      
27 A 198 189 2.25      

Unscaled Zero Point Vibrational Energy (zpe) 20547.0 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 19577.2 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 MP2/CEP-121G*
ABC
0.26817 0.25603 0.14001

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.966 2.128 0.157
C2 0.532 1.138 0.087
H3 2.296 -0.204 0.039
C4 1.227 -0.018 0.013
O5 0.451 -1.156 -0.137
H6 -1.261 1.050 -1.141
H7 -1.610 1.321 0.583
C8 -0.941 0.811 -0.118
H9 -1.581 -1.299 -0.500
H10 -1.121 -0.929 1.197
C11 -0.918 -0.713 0.139

Atom - Atom Distances (Å)
  H1 C2 H3 C4 O5 H6 H7 C8 H9 H10 C11
H11.08352.68732.16713.33722.79462.73352.33394.32043.84493.4086
C21.08352.21661.35072.30612.17562.20691.52263.27862.87012.3513
H32.68732.21661.08532.08313.95234.22833.39544.06443.67973.2548
C42.16711.35071.08531.38502.94373.18852.32423.12852.78262.2575
O53.33722.30612.08311.38502.96793.30152.40932.06942.07411.4650
H62.79462.17563.95232.94372.96791.77911.09892.45593.06622.2056
H72.73352.20694.22833.18853.30151.77911.09492.83442.38262.1931
C82.33391.52263.39542.32422.40931.09891.09492.23762.18781.5449
H94.32043.27864.06443.12852.06942.45592.83442.23761.79641.0922
H103.84492.87013.67972.78262.07413.06622.38262.18781.79641.0983
C113.40862.35133.25482.25751.46502.20562.19311.54491.09221.0983

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 125.452 H1 C2 C8 126.333
C2 C4 H3 130.672 C2 C4 O5 114.897
C2 C8 H6 111.145 C2 C8 H7 113.949
C2 C8 C11 100.082 H3 C4 O5 114.426
C4 C2 C8 107.826 C4 O5 C11 104.728
O5 C11 C8 106.321 O5 C11 H9 107.144
O5 C11 H10 107.156 H6 C8 H7 108.381
H6 C8 C11 111.970 H7 C8 C11 111.216
C8 C11 H9 115.022 C8 C11 H10 110.590
H9 C11 H10 110.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability