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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-230.831733
Energy at 298.15K-230.838900
HF Energy-229.870785
Nuclear repulsion energy175.069622
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/cc-pVTZ
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 3291 3124 4.61      
2 A1 3061 2906 6.01      
3 A1 1684 1599 0.11      
4 A1 1553 1475 1.23      
5 A1 1412 1340 3.34      
6 A1 1131 1073 1.17      
7 A1 1022 970 8.83      
8 A1 935 887 18.40      
9 A1 758 719 6.79      
10 A2 3081 2925 0.00      
11 A2 1252 1189 0.00      
12 A2 1075 1021 0.00      
13 A2 967 918 0.00      
14 A2 396 376 0.00      
15 B1 3082 2926 68.70      
16 B1 1205 1144 2.38      
17 B1 1045 992 18.17      
18 B1 699 663 34.58      
19 B1 78 74 7.87      
20 B2 3260 3095 1.23      
21 B2 3057 2903 123.57      
22 B2 1541 1463 0.77      
23 B2 1391 1321 3.43      
24 B2 1345 1277 0.02      
25 B2 1148 1090 103.70      
26 B2 947 899 0.00      
27 B2 815 774 1.61      

Unscaled Zero Point Vibrational Energy (zpe) 20613.1 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 19570.1 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/cc-pVTZ
ABC
0.27019 0.26715 0.14138

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.180
C2 0.000 1.165 0.371
C3 0.000 0.663 -1.037
C4 0.000 -0.663 -1.037
C5 0.000 -1.165 0.371
H6 0.881 1.770 0.586
H7 -0.881 1.770 0.586
H8 -0.881 -1.770 0.586
H9 0.881 -1.770 0.586
H10 0.000 1.307 -1.896
H11 0.000 -1.307 -1.896

Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
O11.41782.31342.31341.41782.06452.06452.06452.06453.34203.3420
C21.41781.49442.30692.32921.09031.09033.07163.07162.27163.3541
C32.31341.49441.32612.30692.15262.15263.05433.05431.07402.1496
C42.31342.30691.32611.49443.05433.05432.15262.15262.14961.0740
C51.41782.32922.30691.49443.07163.07161.09031.09033.35412.2716
H62.06451.09032.15263.05433.07161.76173.95453.54042.67384.0504
H72.06451.09032.15263.05433.07161.76173.54043.95452.67384.0504
H82.06453.07163.05432.15261.09033.95453.54041.76174.05042.6738
H92.06453.07163.05432.15261.09033.54043.95451.76174.05042.6738
H103.34202.27161.07402.14963.35412.67382.67384.05044.05042.6145
H113.34203.35412.14961.07402.27164.05044.05042.67382.67382.6145

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 105.164 O1 C2 H6 110.121
O1 C2 H7 110.121 O1 C5 C4 105.164
O1 C5 H8 110.121 O1 C5 H9 110.121
C2 O1 C5 110.454 C2 C3 C4 109.609
C2 C3 H10 123.534 C3 C2 H6 111.829
C3 C2 H7 111.829 C3 C4 C5 109.609
C3 C4 H11 126.856 C4 C3 H10 126.856
C4 C5 H8 111.829 C4 C5 H9 111.829
C5 C4 H11 123.534 H6 C2 H7 107.783
H8 C5 H9 107.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability