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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-230.565026
Energy at 298.15K-230.572347
HF Energy-229.834198
Nuclear repulsion energy174.539715
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 MP2/6-311G*
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 3289 3125 6.93      
2 A 3262 3100 2.50      
3 A 3185 3027 28.95      
4 A 3143 2987 20.40      
5 A 3084 2930 49.06      
6 A 3072 2919 35.29      
7 A 1662 1580 44.87      
8 A 1550 1473 1.42      
9 A 1529 1453 1.22      
10 A 1427 1356 1.88      
11 A 1353 1286 2.90      
12 A 1320 1255 7.63      
13 A 1265 1202 14.15      
14 A 1237 1176 20.66      
15 A 1177 1119 62.83      
16 A 1112 1057 21.57      
17 A 1089 1035 21.67      
18 A 1031 980 8.23      
19 A 969 921 14.60      
20 A 962 915 31.90      
21 A 895 850 6.15      
22 A 870 826 7.21      
23 A 841 799 7.05      
24 A 714 679 44.42      
25 A 660 627 1.08      
26 A 458 436 25.53      
27 A 188 179 1.86      

Unscaled Zero Point Vibrational Energy (zpe) 20672.5 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 19645.1 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 MP2/6-311G*
ABC
0.27253 0.25956 0.14198

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.748 2.202 0.070
C2 0.411 1.175 0.039
H3 2.276 0.011 0.012
C4 1.195 0.090 0.005
O5 0.550 -1.110 -0.056
H6 -1.489 1.021 -1.001
H7 -1.650 1.121 0.754
C8 -1.027 0.724 -0.053
H9 -1.376 -1.359 -0.732
H10 -1.198 -1.186 1.031
C11 -0.865 -0.810 0.060

Atom - Atom Distances (Å)
  H1 C2 H3 C4 O5 H6 H7 C8 H9 H10 C11
H11.08142.67152.15953.32072.74692.71782.31354.22324.02413.4169
C21.08142.19821.33902.29162.17172.18181.51013.19523.02472.3599
H32.67152.19821.08312.05924.02734.14623.37933.97043.81293.2464
C42.15951.33901.08311.36463.01413.11742.31173.04222.90032.2492
O53.32072.29162.05921.36463.09753.23632.41872.05612.05961.4509
H62.74692.17174.02733.01413.09751.76521.09582.39823.01462.2067
H72.71782.18184.14623.11743.23631.76521.09412.90442.36772.1971
C82.31351.51013.37932.31172.41871.09581.09412.21822.20281.5464
H94.22323.19523.97043.04222.05612.39822.90442.21821.78051.0909
H104.02413.02473.81292.90032.05963.01462.36772.20281.78051.0933
C113.41692.35993.24642.24921.45092.20672.19711.54641.09091.0933

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 125.976 H1 C2 C8 125.625
C2 C4 H3 130.043 C2 C4 O5 115.898
C2 C8 H6 111.910 C2 C8 H7 112.840
C2 C8 C11 101.076 H3 C4 O5 114.058
C4 C2 C8 108.310 C4 O5 C11 105.999
O5 C11 C8 107.559 O5 C11 H9 107.128
O5 C11 H10 107.264 H6 C8 H7 107.429
H6 C8 C11 112.143 H7 C8 C11 111.482
C8 C11 H9 113.387 C8 C11 H10 111.983
H9 C11 H10 109.209
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability