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

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-41.746825
Energy at 298.15K-41.754074
HF Energy-41.096474
Nuclear repulsion energy93.067265
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/CEP-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 3287 3121 8.98      
2 A 3256 3091 1.75      
3 A 3198 3036 43.80      
4 A 3167 3007 21.49      
5 A 3101 2944 57.60      
6 A 3093 2936 45.29      
7 A 1658 1574 52.13      
8 A 1543 1465 0.71      
9 A 1520 1443 0.87      
10 A 1416 1345 3.50      
11 A 1348 1280 3.92      
12 A 1304 1238 6.31      
13 A 1255 1192 14.57      
14 A 1224 1162 13.45      
15 A 1162 1103 73.73      
16 A 1099 1044 20.16      
17 A 1079 1025 22.72      
18 A 1028 976 4.79      
19 A 960 911 15.91      
20 A 951 903 37.98      
21 A 876 832 6.78      
22 A 862 818 9.61      
23 A 821 779 6.13      
24 A 724 687 65.11      
25 A 650 618 1.13      
26 A 446 423 27.23      
27 A 183 174 2.13      

Unscaled Zero Point Vibrational Energy (zpe) 20605.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 19562.3 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/CEP-31G*
ABC
0.26635 0.25223 0.13830

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.589 2.270 0.152
C2 0.320 1.216 0.078
H3 2.295 0.161 0.034
C4 1.203 0.170 0.015
O5 0.621 -1.079 -0.124
H6 -1.458 0.836 -1.140
H7 -1.826 1.034 0.604
C8 -1.086 0.645 -0.116
H9 -1.363 -1.548 -0.523
H10 -0.985 -1.123 1.195
C11 -0.807 -0.863 0.135

Atom - Atom Distances (Å)
  H1 C2 H3 C4 O5 H6 H7 C8 H9 H10 C11
H11.09102.71552.19213.36062.81412.75042.34944.34153.88403.4304
C21.09102.23991.36982.32302.18852.21651.52943.29142.90222.3652
H32.71552.23991.09292.08953.99034.25083.41874.07613.70943.2684
C42.19211.36981.09291.38492.97583.20382.34063.13442.80252.2628
O53.36062.32302.08951.38493.00313.31362.42542.07712.07921.4670
H62.81412.18853.99032.97583.00311.79371.10632.46443.08492.2219
H72.75042.21654.25083.20383.31361.79371.10362.85562.38962.2038
C82.34941.52943.41872.34062.42541.10631.10362.24782.20371.5539
H94.34153.29144.07613.13442.07712.46442.85562.24781.81041.1013
H103.88402.90223.70942.80252.07923.08492.38962.20371.81041.1060
C113.43042.36523.26842.26281.46702.22192.20381.55391.10131.1060

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 125.578 H1 C2 C8 126.611
C2 C4 H3 130.541 C2 C4 O5 114.978
C2 C8 H6 111.252 C2 C8 H7 113.684
C2 C8 C11 100.185 H3 C4 O5 114.466
C4 C2 C8 107.542 C4 O5 C11 104.976
O5 C11 C8 106.776 O5 C11 H9 107.084
O5 C11 H10 106.982 H6 C8 H7 108.515
H6 C8 C11 112.188 H7 C8 C11 110.912
C8 C11 H9 114.612 C8 C11 H10 110.768
H9 C11 H10 110.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability