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

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-230.391545
Energy at 298.15K-230.398827
HF Energy-229.786215
Nuclear repulsion energy174.931156
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 CID/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3358 3102 7.71      
2 A1 3140 2900 11.37      
3 A1 1808 1670 0.40      
4 A1 1634 1509 0.22      
5 A1 1493 1379 8.15      
6 A1 1187 1096 1.19      
7 A1 1050 970 11.56      
8 A1 987 912 18.05      
9 A1 788 728 8.52      
10 A2 3166 2925 0.00      
11 A2 1293 1194 0.00      
12 A2 1133 1047 0.00      
13 A2 1001 924 0.00      
14 A2 399 368 0.00      
15 B1 3169 2928 108.03      
16 B1 1251 1156 2.10      
17 B1 1102 1018 24.27      
18 B1 724 669 32.87      
19 B1 101 93 9.57      
20 B2 3333 3079 2.45      
21 B2 3134 2895 130.10      
22 B2 1622 1499 4.62      
23 B2 1462 1350 1.37      
24 B2 1408 1300 0.12      
25 B2 1232 1138 117.52      
26 B2 980 905 0.09      
27 B2 849 784 1.73      

Unscaled Zero Point Vibrational Energy (zpe) 21400.3 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 19767.4 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 CID/6-31G*
ABC
0.27024 0.26612 0.14113

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.179
C2 0.000 1.167 0.371
C3 0.000 0.661 -1.040
C4 0.000 -0.661 -1.040
C5 0.000 -1.167 0.371
H6 0.882 1.771 0.599
H7 -0.882 1.771 0.599
H8 -0.882 -1.771 0.599
H9 0.882 -1.771 0.599
H10 0.000 1.309 -1.902
H11 0.000 -1.309 -1.902

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.41892.31502.31501.41892.06142.06142.06142.06143.34753.3475
C21.41891.49962.30912.33381.09301.09303.07553.07552.27813.3615
C32.31501.49961.32112.30912.16742.16743.06203.06201.07882.1499
C42.31502.30911.32111.49963.06203.06202.16742.16742.14991.0788
C51.41892.33382.30911.49963.07553.07551.09301.09303.36152.2781
H62.06141.09302.16743.06203.07551.76463.95643.54122.69234.0643
H72.06141.09302.16743.06203.07551.76463.54123.95642.69234.0643
H82.06143.07553.06202.16741.09303.95643.54121.76464.06432.6923
H92.06143.07553.06202.16741.09303.54123.95641.76464.06432.6923
H103.34752.27811.07882.14993.36152.69232.69234.06434.06432.6178
H113.34753.36152.14991.07882.27814.06434.06432.69232.69232.6178

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 104.941 O1 C2 H6 109.616
O1 C2 H7 109.616 O1 C5 C4 104.941
O1 C5 H8 109.616 O1 C5 H9 109.616
C2 O1 C5 110.649 C2 C3 C4 109.735
C2 C3 H10 123.322 C3 C2 H6 112.493
C3 C2 H7 112.493 C3 C4 C5 109.735
C3 C4 H11 126.944 C4 C3 H10 126.944
C4 C5 H8 112.493 C4 C5 H9 112.493
C5 C4 H11 123.322 H6 C2 H7 107.645
H8 C5 H9 107.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability