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

using model chemistry: CISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-228.946091
Energy at 298.15K-228.953348
Nuclear repulsion energy171.680008
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/3-21G*
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 3317 3099 5.71      
2 A1 3119 2914 11.22      
3 A1 1748 1633 0.75      
4 A1 1645 1537 0.04      
5 A1 1431 1337 0.18      
6 A1 1200 1121 1.38      
7 A1 980 916 7.90      
8 A1 896 837 10.84      
9 A1 757 707 6.68      
10 A2 3144 2937 0.00      
11 A2 1261 1178 0.00      
12 A2 1132 1058 0.00      
13 A2 1008 941 0.00      
14 A2 400 374 0.00      
15 B1 3149 2942 87.88      
16 B1 1224 1143 7.92      
17 B1 1081 1011 19.25      
18 B1 731 683 42.08      
19 B1 123 115 12.21      
20 B2 3287 3071 1.31      
21 B2 3113 2908 90.35      
22 B2 1633 1526 3.53      
23 B2 1422 1328 4.36      
24 B2 1388 1296 0.96      
25 B2 1117 1044 77.27      
26 B2 914 854 0.10      
27 B2 840 785 1.81      

Unscaled Zero Point Vibrational Energy (zpe) 21027.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 19648.5 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/3-21G*
ABC
0.25977 0.25584 0.13551

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.221
C2 0.000 1.201 0.370
C3 0.000 0.664 -1.057
C4 0.000 -0.664 -1.057
C5 0.000 -1.201 0.370
H6 0.890 1.799 0.582
H7 -0.890 1.799 0.582
H8 -0.890 -1.799 0.582
H9 0.890 -1.799 0.582
H10 0.000 1.310 -1.921
H11 0.000 -1.310 -1.921

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.47222.37252.37251.47222.10582.10582.10582.10583.40353.4035
C21.47221.52472.34812.40261.09251.09253.13623.13622.29293.3988
C32.37251.52471.32722.34812.18322.18323.08873.08871.07872.1542
C42.37252.34811.32721.52473.08873.08872.18322.18322.15421.0787
C51.47222.40262.34811.52473.13623.13621.09251.09253.39882.2929
H62.10581.09252.18323.08873.13621.77964.01313.59702.70074.0887
H72.10581.09252.18323.08873.13621.77963.59704.01312.70074.0887
H82.10583.13623.08872.18321.09254.01313.59701.77964.08872.7007
H92.10583.13623.08872.18321.09253.59704.01311.77964.08872.7007
H103.40352.29291.07872.15423.39882.70072.70074.08874.08872.6199
H113.40353.39882.15421.07872.29294.08874.08872.70072.70072.6199

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 104.664 O1 C2 H6 109.493
O1 C2 H7 109.493 O1 C5 C4 104.664
O1 C5 H8 109.493 O1 C5 H9 109.493
C2 O1 C5 109.371 C2 C3 C4 110.651
C2 C3 H10 122.535 C3 C2 H6 112.006
C3 C2 H7 112.006 C3 C4 C5 110.651
C3 C4 H11 126.814 C4 C3 H10 126.814
C4 C5 H8 112.006 C4 C5 H9 112.006
C5 C4 H11 122.535 H6 C2 H7 109.072
H8 C5 H9 109.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability