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

using model chemistry: MP2/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-230.774019
Energy at 298.15K-230.781119
HF Energy-229.873004
Nuclear repulsion energy174.244001
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/aug-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 3260 3107 4.45      
2 A1 3045 2901 3.49      
3 A1 1663 1584 0.00      
4 A1 1541 1468 1.70      
5 A1 1396 1330 3.37      
6 A1 1111 1059 0.74      
7 A1 1010 963 9.66      
8 A1 916 873 21.19      
9 A1 748 713 6.32      
10 A2 3080 2935 0.00      
11 A2 1237 1178 0.00      
12 A2 1064 1014 0.00      
13 A2 946 902 0.00      
14 A2 391 373 0.00      
15 B1 3081 2936 54.92      
16 B1 1191 1135 2.11      
17 B1 1031 983 15.93      
18 B1 678 646 38.60      
19 B1 66 63 9.70      
20 B2 3236 3083 1.30      
21 B2 3042 2899 120.47      
22 B2 1532 1459 0.35      
23 B2 1376 1312 5.28      
24 B2 1333 1270 0.24      
25 B2 1127 1074 100.15      
26 B2 936 892 0.01      
27 B2 809 771 1.67      

Unscaled Zero Point Vibrational Energy (zpe) 20423.5 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 19461.6 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/aug-cc-pVTZ
ABC
0.26758 0.26467 0.14005

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.187
C2 0.000 1.172 0.368
C3 0.000 0.666 -1.040
C4 0.000 -0.666 -1.040
C5 0.000 -1.172 0.368
H6 0.885 1.774 0.595
H7 -0.885 1.774 0.595
H8 -0.885 -1.774 0.595
H9 0.885 -1.774 0.595
H10 0.000 1.311 -1.907
H11 0.000 -1.311 -1.907

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.43022.32512.32511.43022.06962.06962.06962.06963.36023.3602
C21.43021.49672.31622.34481.09431.09433.08523.08522.27923.3676
C32.32511.49671.33262.31622.16462.16463.06833.06831.07972.1584
C42.32512.31621.33261.49673.06833.06832.16462.16462.15841.0797
C51.43022.34482.31621.49673.08523.08521.09431.09433.36762.2792
H62.06961.09432.16463.06833.08521.77083.96593.54862.69394.0692
H72.06961.09432.16463.06833.08521.77083.54863.96592.69394.0692
H82.06963.08523.06832.16461.09433.96593.54861.77084.06922.6939
H92.06963.08523.06832.16461.09433.54863.96591.77084.06922.6939
H103.36022.27921.07972.15843.36762.69392.69394.06924.06922.6211
H113.36023.36762.15841.07972.27924.06924.06922.69392.69392.6211

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 105.177 O1 C2 H6 109.408
O1 C2 H7 109.408 O1 C5 C4 105.177
O1 C5 H8 109.408 O1 C5 H9 109.408
C2 O1 C5 110.120 C2 C3 C4 109.763
C2 C3 H10 123.604 C3 C2 H6 112.386
C3 C2 H7 112.386 C3 C4 C5 109.763
C3 C4 H11 126.633 C4 C3 H10 126.633
C4 C5 H8 112.386 C4 C5 H9 112.386
C5 C4 H11 123.604 H6 C2 H7 108.012
H8 C5 H9 108.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability