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

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-230.755824
Energy at 298.15K-230.762942
HF Energy-229.870215
Nuclear repulsion energy174.418715
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/cc-pVTZ
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 3269 3104 4.86      
2 A1 3046 2893 6.31      
3 A1 1671 1586 0.08      
4 A1 1543 1465 1.01      
5 A1 1403 1332 3.71      
6 A1 1119 1062 1.09      
7 A1 1013 961 9.17      
8 A1 927 880 17.81      
9 A1 751 714 6.71      
10 A2 3081 2925 0.00      
11 A2 1242 1179 0.00      
12 A2 1067 1014 0.00      
13 A2 950 902 0.00      
14 A2 391 371 0.00      
15 B1 3082 2926 70.03      
16 B1 1194 1134 2.40      
17 B1 1036 983 17.32      
18 B1 680 646 35.57      
19 B1 70 67 7.79      
20 B2 3244 3080 1.33      
21 B2 3043 2890 124.15      
22 B2 1531 1454 0.97      
23 B2 1381 1312 3.37      
24 B2 1336 1268 0.02      
25 B2 1138 1080 103.07      
26 B2 939 891 0.00      
27 B2 809 769 1.68      

Unscaled Zero Point Vibrational Energy (zpe) 20477.0 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 19442.9 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/cc-pVTZ
ABC
0.26854 0.26477 0.14031

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.184
C2 0.000 1.168 0.373
C3 0.000 0.666 -1.042
C4 0.000 -0.666 -1.042
C5 0.000 -1.168 0.373
H6 0.883 1.776 0.590
H7 -0.883 1.776 0.590
H8 -0.883 -1.776 0.590
H9 0.883 -1.776 0.590
H10 0.000 1.313 -1.905
H11 0.000 -1.313 -1.905

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.42172.32272.32271.42172.07042.07042.07042.07043.35633.3563
C21.42171.50122.31582.33591.09411.09413.08123.08122.28273.3684
C32.32271.50121.33112.31582.16232.16233.06653.06651.07932.1590
C42.32272.31581.33111.50123.06653.06652.16232.16232.15901.0793
C51.42172.33592.31581.50123.08123.08121.09411.09413.36842.2827
H62.07041.09412.16233.06653.08121.76683.96703.55192.68704.0680
H72.07041.09412.16233.06653.08121.76683.55193.96702.68704.0680
H82.07043.08123.06652.16231.09413.96703.55191.76684.06802.6870
H92.07043.08123.06652.16231.09413.55193.96701.76684.06802.6870
H103.35632.28271.07932.15903.36842.68702.68704.06804.06802.6264
H113.35633.36842.15901.07932.28274.06804.06802.68702.68702.6264

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 105.210 O1 C2 H6 110.085
O1 C2 H7 110.085 O1 C5 C4 105.210
O1 C5 H8 110.085 O1 C5 H9 110.085
C2 O1 C5 110.475 C2 C3 C4 109.552
C2 C3 H10 123.576 C3 C2 H6 111.893
C3 C2 H7 111.893 C3 C4 C5 109.552
C3 C4 H11 126.872 C4 C3 H10 126.872
C4 C5 H8 111.893 C4 C5 H9 111.893
C5 C4 H11 123.576 H6 C2 H7 107.684
H8 C5 H9 107.684
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability