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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-230.524793
Energy at 298.15K-230.532078
HF Energy-229.787583
Nuclear repulsion energy174.392998
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 MP3=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 A 3320 3115 7.27      
2 A 3295 3091 1.67      
3 A 3188 2991 32.98      
4 A 3150 2956 23.27      
5 A 3107 2916 40.12      
6 A 3097 2906 32.42      
7 A 1747 1639 41.98      
8 A 1582 1484 0.21      
9 A 1559 1463 0.41      
10 A 1455 1365 3.32      
11 A 1379 1294 4.08      
12 A 1352 1269 6.18      
13 A 1285 1205 8.89      
14 A 1253 1176 18.53      
15 A 1208 1134 52.69      
16 A 1136 1066 43.70      
17 A 1114 1046 6.53      
18 A 1050 986 10.39      
19 A 984 923 25.09      
20 A 971 911 23.49      
21 A 911 854 3.08      
22 A 883 829 4.66      
23 A 855 802 6.55      
24 A 742 696 34.32      
25 A 692 649 1.97      
26 A 454 426 22.90      
27 A 140 132 2.37      

Unscaled Zero Point Vibrational Energy (zpe) 20953.9 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 19661.0 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 MP3=FULL/6-31G*
ABC
0.27079 0.26074 0.14103

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.078 2.061 0.061
C2 0.591 1.095 0.031
H3 2.255 -0.334 0.015
C4 1.199 -0.092 0.006
O5 0.369 -1.177 -0.048
H6 -1.326 1.250 -0.982
H7 -1.447 1.353 0.775
C8 -0.903 0.872 -0.044
H9 -1.565 -1.124 -0.754
H10 -1.394 -1.001 1.010
C11 -0.979 -0.674 0.051

Atom - Atom Distances (Å)
  H1 C2 H3 C4 O5 H6 H7 C8 H9 H10 C11
H11.08162.66842.15623.31592.74322.71802.31254.21864.04813.4220
C21.08162.19291.33322.28412.17442.18541.51263.19303.04862.3657
H32.66842.19291.08352.06634.04054.13863.38023.97593.83983.2518
C42.15621.33321.08351.36703.02493.11122.31213.04692.92512.2547
O53.31592.28412.06631.36703.10403.22142.41112.05972.06331.4422
H62.74322.17444.04053.02493.10401.76441.09662.39743.00722.2111
H72.71802.18544.13863.11123.22141.76441.09512.91432.36712.2031
C82.31251.51263.38022.31212.41111.09661.09512.22012.20491.5506
H94.21863.19303.97593.04692.05972.39742.91432.22011.77731.0930
H104.04813.04863.83982.92512.06333.00722.36712.20491.77731.0953
C113.42202.36573.25182.25471.44222.21112.20311.55061.09301.0953

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 126.167 H1 C2 C8 125.280
C2 C4 H3 130.005 C2 C4 O5 115.527
C2 C8 H6 111.912 C2 C8 H7 112.894
C2 C8 C11 101.119 H3 C4 O5 114.467
C4 C2 C8 108.512 C4 O5 C11 106.731
O5 C11 C8 107.291 O5 C11 H9 107.880
O5 C11 H10 108.026 H6 C8 H7 107.230
H6 C8 C11 112.147 H7 C8 C11 111.599
C8 C11 H9 113.105 C8 C11 H10 111.730
H9 C11 H10 108.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability