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

using model chemistry: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-230.394612
Energy at 298.15K-230.401888
HF Energy-229.786176
Nuclear repulsion energy174.877499
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 CISD/6-31G*
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 3355 3106 8.02      
2 A1 3136 2904 11.58      
3 A1 1804 1670 0.38      
4 A1 1633 1512 0.21      
5 A1 1491 1380 8.30      
6 A1 1186 1098 1.18      
7 A1 1049 971 11.34      
8 A1 984 911 18.25      
9 A1 787 729 8.51      
10 A2 3162 2927 0.00      
11 A2 1292 1196 0.00      
12 A2 1132 1048 0.00      
13 A2 1000 926 0.00      
14 A2 398 369 0.00      
15 B1 3165 2930 110.57      
16 B1 1250 1157 2.17      
17 B1 1101 1020 24.30      
18 B1 724 670 32.64      
19 B1 99 92 9.51      
20 B2 3330 3083 2.66      
21 B2 3130 2898 132.86      
22 B2 1622 1501 4.95      
23 B2 1460 1352 1.34      
24 B2 1406 1302 0.10      
25 B2 1227 1136 117.23      
26 B2 979 906 0.10      
27 B2 848 785 1.80      

Unscaled Zero Point Vibrational Energy (zpe) 21373.7 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 19787.8 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 CISD/6-31G*
ABC
0.27004 0.26599 0.14104

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/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 -1.903
H11 0.000 -1.309 -1.903

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.41952.31572.31571.41952.06212.06212.06212.06213.34843.3484
C21.41951.49982.30982.33471.09321.09323.07653.07652.27853.3623
C32.31571.49981.32172.30982.16772.16773.06283.06281.07892.1506
C42.31572.30981.32171.49983.06283.06282.16772.16772.15061.0789
C51.41952.33472.30981.49983.07653.07651.09321.09323.36232.2785
H62.06211.09322.16773.06283.07651.76493.95763.54232.69274.0652
H72.06211.09322.16773.06283.07651.76493.54233.95762.69274.0652
H82.06213.07653.06282.16771.09323.95763.54231.76494.06522.6927
H92.06213.07653.06282.16771.09323.54233.95761.76494.06522.6927
H103.34842.27851.07892.15063.36232.69272.69274.06524.06522.6185
H113.34843.36232.15061.07892.27854.06524.06522.69272.69272.6185

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 104.943 O1 C2 H6 109.616
O1 C2 H7 109.616 O1 C5 C4 104.943
O1 C5 H8 109.616 O1 C5 H9 109.616
C2 O1 C5 110.640 C2 C3 C4 109.737
C2 C3 H10 123.326 C3 C2 H6 112.491
C3 C2 H7 112.491 C3 C4 C5 109.737
C3 C4 H11 126.937 C4 C3 H10 126.937
C4 C5 H8 112.491 C4 C5 H9 112.491
C5 C4 H11 123.326 H6 C2 H7 107.647
H8 C5 H9 107.647
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability