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

using model chemistry: MP2/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-230.520891
Energy at 298.15K-230.527941
HF Energy-229.802150
Nuclear repulsion energy173.315017
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-pVDZ
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 3278 3123 5.35      
2 A1 3044 2899 11.05      
3 A1 1678 1599 0.16      
4 A1 1529 1456 0.62      
5 A1 1403 1337 7.15      
6 A1 1109 1056 1.80      
7 A1 1017 968 8.41      
8 A1 934 889 16.06      
9 A1 756 720 6.07      
10 A2 3081 2934 0.00      
11 A2 1235 1177 0.00      
12 A2 1060 1010 0.00      
13 A2 935 890 0.00      
14 A2 373 355 0.00      
15 B1 3082 2936 103.01      
16 B1 1182 1125 2.09      
17 B1 1030 981 17.75      
18 B1 675 643 29.97      
19 B1 52 50 6.32      
20 B2 3253 3099 1.42      
21 B2 3039 2894 142.90      
22 B2 1516 1444 3.17      
23 B2 1378 1313 1.46      
24 B2 1322 1260 0.08      
25 B2 1150 1095 106.36      
26 B2 938 893 0.03      
27 B2 806 768 1.79      

Unscaled Zero Point Vibrational Energy (zpe) 20427.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 19457.1 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 MP2/cc-pVDZ
ABC
0.26574 0.26116 0.13869

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.192
C2 0.000 1.171 0.374
C3 0.000 0.673 -1.048
C4 0.000 -0.673 -1.048
C5 0.000 -1.171 0.374
H6 0.893 1.788 0.598
H7 -0.893 1.788 0.598
H8 -0.893 -1.788 0.598
H9 0.893 -1.788 0.598
H10 0.000 1.325 -1.925
H11 0.000 -1.325 -1.925

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.42892.33902.33901.42892.08492.08492.08492.08493.38713.3871
C21.42891.50672.32872.34271.10831.10833.09913.09912.30393.3938
C32.33901.50671.34582.32872.17972.17973.09243.09241.09302.1821
C42.33902.32871.34581.50673.09243.09242.17972.17972.18211.0930
C51.42892.34272.32871.50673.09913.09911.10831.10833.39382.3039
H62.08491.10832.17973.09243.09911.78683.99703.57532.71634.1055
H72.08491.10832.17973.09243.09911.78683.57533.99702.71634.1055
H82.08493.09913.09242.17971.10833.99703.57531.78684.10552.7163
H92.08493.09913.09242.17971.10833.57533.99701.78684.10552.7163
H103.38712.30391.09302.18213.39382.71632.71634.10554.10552.6505
H113.38713.39382.18211.09302.30394.10554.10552.71632.71632.6505

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 105.617 O1 C2 H6 109.872
O1 C2 H7 109.872 O1 C5 C4 105.617
O1 C5 H8 109.872 O1 C5 H9 109.872
C2 O1 C5 110.127 C2 C3 C4 109.320
C2 C3 H10 124.032 C3 C2 H6 112.025
C3 C2 H7 112.025 C3 C4 C5 109.320
C3 C4 H11 126.648 C4 C3 H10 126.648
C4 C5 H8 112.025 C4 C5 H9 112.025
C5 C4 H11 124.032 H6 C2 H7 107.435
H8 C5 H9 107.435
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability