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

using model chemistry: CID/6-311G*

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/6-311G*
 hartrees
Energy at 0K-230.470182
Energy at 298.15K-230.477443
Nuclear repulsion energy175.135966
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/6-311G*
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 3334 3098 8.93      
2 A1 3126 2904 12.69      
3 A1 1782 1655 0.22      
4 A1 1616 1502 0.88      
5 A1 1486 1380 6.74      
6 A1 1172 1089 1.25      
7 A1 1041 968 15.91      
8 A1 990 920 17.93      
9 A1 789 733 7.10      
10 A2 3152 2928 0.00      
11 A2 1295 1203 0.00      
12 A2 1123 1043 0.00      
13 A2 993 923 0.00      
14 A2 397 369 0.00      
15 B1 3154 2931 109.48      
16 B1 1256 1167 1.16      
17 B1 1090 1013 27.09      
18 B1 717 666 41.14      
19 B1 86 80 9.30      
20 B2 3308 3074 3.92      
21 B2 3120 2899 142.48      
22 B2 1604 1491 1.38      
23 B2 1451 1348 2.11      
24 B2 1397 1298 0.10      
25 B2 1232 1144 120.00      
26 B2 967 899 0.03      
27 B2 848 788 1.43      

Unscaled Zero Point Vibrational Energy (zpe) 21263.6 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 19756.0 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/6-311G*
ABC
0.27156 0.26591 0.14143

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.177
C2 0.000 1.163 0.374
C3 0.000 0.661 -1.041
C4 0.000 -0.661 -1.041
C5 0.000 -1.163 0.374
H6 0.883 1.765 0.599
H7 -0.883 1.765 0.599
H8 -0.883 -1.765 0.599
H9 0.883 -1.765 0.599
H10 0.000 1.309 -1.903
H11 0.000 -1.309 -1.903

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.41282.31432.31431.41282.05622.05622.05622.05623.34653.3465
C21.41281.50202.30842.32571.09191.09193.06633.06632.28223.3608
C32.31431.50201.32122.30842.16572.16573.05853.05851.07842.1496
C42.31432.30841.32121.50203.05853.05852.16572.16572.14961.0784
C51.41282.32572.30841.50203.06633.06631.09191.09193.36082.2822
H62.05621.09192.16573.05853.06631.76523.94693.53012.69264.0607
H72.05621.09192.16573.05853.06631.76523.53013.94692.69264.0607
H82.05623.06633.05852.16571.09193.94693.53011.76524.06072.6926
H92.05623.06633.05852.16571.09193.53013.94691.76524.06072.6926
H103.34652.28221.07842.14963.36082.69262.69264.06074.06072.6173
H113.34653.36082.14961.07842.28224.06074.06072.69262.69262.6173

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 105.074 O1 C2 H6 109.687
O1 C2 H7 109.687 O1 C5 C4 105.074
O1 C5 H8 109.687 O1 C5 H9 109.687
C2 O1 C5 110.782 C2 C3 C4 109.535
C2 C3 H10 123.528 C3 C2 H6 112.250
C3 C2 H7 112.250 C3 C4 C5 109.535
C3 C4 H11 126.937 C4 C3 H10 126.937
C4 C5 H8 112.250 C4 C5 H9 112.250
C5 C4 H11 123.528 H6 C2 H7 107.859
H8 C5 H9 107.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability