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

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-230.590078
Energy at 298.15K-230.597418
HF Energy-229.804280
Nuclear repulsion energy174.555455
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/6-31+G**
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 3359 3129 6.61      
2 A 3334 3106 0.65      
3 A 3230 3009 29.52      
4 A 3189 2971 22.73      
5 A 3136 2922 46.04      
6 A 3126 2912 34.46      
7 A 1728 1610 54.98      
8 A 1576 1468 0.30      
9 A 1553 1446 0.67      
10 A 1454 1355 4.84      
11 A 1381 1286 3.55      
12 A 1352 1260 6.20      
13 A 1279 1192 8.77      
14 A 1245 1160 22.60      
15 A 1200 1118 52.54      
16 A 1130 1053 45.15      
17 A 1110 1034 10.21      
18 A 1044 972 11.58      
19 A 979 912 24.07      
20 A 966 900 27.94      
21 A 916 854 4.65      
22 A 882 821 7.35      
23 A 850 792 6.66      
24 A 735 685 49.64      
25 A 681 635 1.79      
26 A 454 423 22.08      
27 A 170 158 2.07      

Unscaled Zero Point Vibrational Energy (zpe) 21030.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 19591.8 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/6-31+G**
ABC
0.27068 0.26139 0.14154

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.136 2.023 0.063
C2 0.622 1.079 0.032
H3 2.242 -0.394 0.015
C4 1.199 -0.126 0.006
O5 0.334 -1.185 -0.051
H6 -1.286 1.279 -0.982
H7 -1.407 1.391 0.767
C8 -0.878 0.896 -0.046
H9 -1.598 -1.078 -0.745
H10 -1.416 -0.958 1.011
C11 -1.001 -0.646 0.053

Atom - Atom Distances (Å)
  H1 C2 H3 C4 O5 H6 H7 C8 H9 H10 C11
H11.07542.65922.15103.30842.74052.71332.31044.21244.03653.4184
C21.07542.18921.33572.28312.17082.18101.51373.19173.04272.3680
H32.65922.18921.07722.06604.03014.13143.37693.97363.83243.2525
C42.15101.33571.07721.36793.02083.10982.31533.04832.92182.2603
O53.30842.28312.06601.36793.09223.21462.40792.05572.05941.4433
H62.74052.17084.03013.02083.09221.75681.09062.38962.99842.2038
H72.71332.18104.13143.10983.21461.75681.08902.90162.36092.1957
C82.31041.51373.37692.31532.40791.09061.08902.21462.20031.5494
H94.21243.19173.97363.04832.05572.38962.90162.21461.76971.0869
H104.03653.04273.83242.92182.05942.99842.36092.20031.76971.0895
C113.41842.36803.25252.26031.44332.20382.19571.54941.08691.0895

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 125.941 H1 C2 C8 125.486
C2 C4 H3 129.964 C2 C4 O5 115.218
C2 C8 H6 111.901 C2 C8 H7 112.836
C2 C8 C11 101.254 H3 C4 O5 114.816
C4 C2 C8 108.529 C4 O5 C11 107.006
O5 C11 C8 107.091 O5 C11 H9 107.847
O5 C11 H10 107.982 H6 C8 H7 107.420
H6 C8 C11 112.012 H7 C8 C11 111.460
C8 C11 H9 113.115 C8 C11 H10 111.798
H9 C11 H10 108.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability