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All results from a given calculation for C4H6O (Furan, 2,3-dihydro-)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-230.164275
Energy at 298.15K-230.171235
Nuclear repulsion energy170.408841
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 MP2/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3304 3161 7.05      
2 A 3268 3127 0.91      
3 A 3176 3038 36.52      
4 A 3111 2977 36.59      
5 A 3110 2975 15.58      
6 A 3070 2937 32.05      
7 A 1652 1580 25.39      
8 A 1588 1519 0.45      
9 A 1573 1505 0.37      
10 A 1406 1345 1.05      
11 A 1351 1293 14.30      
12 A 1328 1271 4.13      
13 A 1283 1228 0.80      
14 A 1198 1146 2.14      
15 A 1186 1134 15.06      
16 A 1112 1064 0.46      
17 A 1032 988 69.18      
18 A 1009 965 9.71      
19 A 932 892 26.54      
20 A 872 834 4.28      
21 A 864 827 1.64      
22 A 861 824 25.85      
23 A 826 791 2.30      
24 A 727 695 41.63      
25 A 691 661 4.91      
26 A 441 422 25.99      
27 A 15 15 3.41      

Unscaled Zero Point Vibrational Energy (zpe) 20491.4 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 19606.2 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 MP2/6-31G
ABC
0.25787 0.24945 0.13322

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.020 2.110 0.001
C2 0.571 1.123 0.001
H3 2.303 -0.265 0.000
C4 1.242 -0.049 0.000
O5 0.418 -1.205 -0.001
H6 -1.428 1.288 -0.890
H7 -1.432 1.291 0.884
C8 -0.938 0.865 -0.001
H9 -1.490 -1.111 -0.894
H10 -1.486 -1.108 0.901
C11 -1.013 -0.699 0.001

Atom - Atom Distances (Å)
  H1 C2 H3 C4 O5 H6 H7 C8 H9 H10 C11
H11.08442.69922.17023.36922.73252.73182.32094.18104.17673.4682
C21.08442.21921.34992.33282.19552.19581.53163.16893.16522.4150
H32.69922.21921.08322.10694.13904.14153.43273.98813.98463.3449
C42.17021.34991.08321.41963.11623.11852.36373.06443.06132.3470
O53.36922.33282.10691.41963.22713.23022.47422.10822.10831.5176
H62.73252.19554.13903.11623.22711.77391.09972.40062.99192.2176
H72.73182.19584.14153.11853.23021.77391.09972.98962.39992.2175
C82.32091.53163.43272.36372.47421.09971.09972.23762.23721.5661
H94.18103.16893.98813.06442.10822.40062.98962.23761.79461.0948
H104.17673.16523.98463.06132.10832.99192.39992.23721.79461.0949
C113.46822.41503.34492.34701.51762.21762.21751.56611.09481.0949

picture of Furan, 2,3-dihydro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 C4 125.773 H1 C2 C8 124.155
C2 C4 H3 131.273 C2 C4 O5 114.742
C2 C8 H6 112.064 C2 C8 H7 112.087
C2 C8 C11 102.447 H3 C4 O5 113.986
C4 C2 C8 110.072 C4 O5 C11 106.033
O5 C11 C8 106.705 O5 C11 H9 106.488
O5 C11 H10 106.493 H6 C8 H7 107.523
H6 C8 C11 111.387 H7 C8 C11 111.374
C8 C11 H9 113.290 C8 C11 H10 113.255
H9 C11 H10 110.086
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability