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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-230.538863
Energy at 298.15K-230.545970
HF Energy-229.795096
Nuclear repulsion energy174.168987
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=FULL/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 3322 3104 6.66      
2 A1 3090 2888 8.78      
3 A1 1710 1598 0.18      
4 A1 1592 1488 0.19      
5 A1 1437 1343 7.47      
6 A1 1148 1072 1.19      
7 A1 1027 960 7.34      
8 A1 935 873 15.68      
9 A1 761 711 7.58      
10 A2 3128 2923 0.00      
11 A2 1253 1171 0.00      
12 A2 1093 1021 0.00      
13 A2 943 881 0.00      
14 A2 374 349 0.00      
15 B1 3131 2925 98.94      
16 B1 1200 1121 3.24      
17 B1 1063 993 17.89      
18 B1 687 642 28.60      
19 B1 68 63 8.19      
20 B2 3299 3082 1.49      
21 B2 3086 2883 128.61      
22 B2 1580 1477 6.01      
23 B2 1413 1320 0.98      
24 B2 1363 1273 0.35      
25 B2 1158 1082 100.77      
26 B2 959 896 0.63      
27 B2 816 762 2.26      

Unscaled Zero Point Vibrational Energy (zpe) 20816.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 19451.2 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=FULL/6-31G**
ABC
0.26745 0.26434 0.13989

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.189
C2 0.000 1.173 0.368
C3 0.000 0.667 -1.041
C4 0.000 -0.667 -1.041
C5 0.000 -1.173 0.368
H6 0.884 1.778 0.594
H7 -0.884 1.778 0.594
H8 -0.884 -1.778 0.594
H9 0.884 -1.778 0.594
H10 0.000 1.311 -1.907
H11 0.000 -1.311 -1.907

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.43152.32822.32821.43152.07262.07262.07262.07263.36253.3625
C21.43151.49742.31762.34521.09441.09443.08803.08802.27953.3682
C32.32821.49741.33432.31762.16502.16503.07103.07101.07902.1593
C42.32822.31761.33431.49743.07103.07102.16502.16502.15931.0790
C51.43152.34522.31761.49743.08803.08801.09441.09443.36822.2795
H62.07261.09442.16503.07103.08801.76723.97043.55542.69314.0712
H72.07261.09442.16503.07103.08801.76723.55543.97042.69314.0712
H82.07263.08803.07102.16501.09443.97043.55541.76724.07122.6931
H92.07263.08803.07102.16501.09443.55543.97041.76724.07122.6931
H103.36252.27951.07902.15933.36822.69312.69314.07124.07122.6219
H113.36253.36822.15931.07902.27954.07124.07122.69312.69312.6219

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 105.274 O1 C2 H6 109.554
O1 C2 H7 109.554 O1 C5 C4 105.274
O1 C5 H8 109.554 O1 C5 H9 109.554
C2 O1 C5 109.996 C2 C3 C4 109.728
C2 C3 H10 123.639 C3 C2 H6 112.372
C3 C2 H7 112.372 C3 C4 C5 109.728
C3 C4 H11 126.632 C4 C3 H10 126.632
C4 C5 H8 112.372 C4 C5 H9 112.372
C5 C4 H11 123.639 H6 C2 H7 107.678
H8 C5 H9 107.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability