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All results from a given calculation for C5H8O (Furan, 2,3-dihydro-5-methyl-)

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-48.141076
Energy at 298.15K-48.149995
HF Energy-47.633373
Nuclear repulsion energy124.677085
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 3233 3124 7.03      
2 A 3169 3063 66.12      
3 A 3156 3049 33.40      
4 A 3140 3034 30.04      
5 A 3112 3007 32.36      
6 A 3079 2975 73.56      
7 A 3047 2944 60.03      
8 A 3042 2939 35.57      
9 A 1683 1627 25.85      
10 A 1542 1490 0.67      
11 A 1527 1475 1.99      
12 A 1524 1472 8.07      
13 A 1498 1448 10.11      
14 A 1460 1411 8.05      
15 A 1378 1331 4.73      
16 A 1340 1295 5.65      
17 A 1269 1226 33.96      
18 A 1245 1204 4.69      
19 A 1202 1162 44.39      
20 A 1173 1134 2.96      
21 A 1105 1068 1.30      
22 A 1086 1049 2.46      
23 A 1054 1018 4.81      
24 A 1011 977 11.27      
25 A 924 893 38.51      
26 A 919 888 25.66      
27 A 860 831 10.66      
28 A 829 801 21.70      
29 A 729 705 45.47      
30 A 692 669 2.00      
31 A 606 585 2.35      
32 A 513 496 1.47      
33 A 315 305 3.15      
34 A 223 216 12.18      
35 A 161 155 1.92      
36 A 69 67 4.11      

Unscaled Zero Point Vibrational Energy (zpe) 26456.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 25564.8 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 MP2/CEP-31G
ABC
0.23515 0.10157 0.07411

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)
C1 -1.435 -0.837 0.062
H2 -1.934 -1.391 -0.755
H3 -1.756 -1.226 1.049
O4 0.054 -1.147 -0.061
C5 -1.584 0.741 -0.046
H6 -2.200 1.137 0.789
H7 -2.065 1.039 -1.004
C8 -0.106 1.216 0.028
H9 0.216 2.262 0.062
C10 2.269 0.001 0.008
H11 2.616 -0.527 -0.905
H12 2.730 1.009 0.041
H13 2.607 -0.582 0.890
C14 0.748 0.122 0.001

Atom - Atom Distances (Å)
  C1 H2 H3 O4 C5 H6 H7 C8 H9 C10 H11 H12 H13 C14
C11.10601.10841.52591.58882.23832.24792.44653.51203.79844.17664.55564.13412.3850
H21.10601.82032.11942.27392.97422.44663.27924.31734.49274.63355.30474.89683.1704
H31.10841.82032.12452.25832.41853.07283.11974.12744.33494.83955.11194.41313.0304
O41.52592.11942.12452.49943.31943.18702.37033.41542.49592.76793.43752.78241.4471
C51.58882.27392.25832.49941.11111.11211.55452.35963.92414.47064.32294.49392.4133
H62.23832.97422.41853.31941.11111.80062.23002.76334.67745.36994.98815.10673.2161
H72.24792.44663.07283.18701.11211.80062.22112.79934.57034.93714.90735.29583.1248
C82.44653.27923.11972.37031.55452.23002.22111.09502.66823.36442.84323.36761.3887
H93.51204.31734.12743.41542.35962.76332.79931.09503.05503.80472.80893.80742.2068
C103.79844.49274.33492.49593.92414.67744.57032.66823.05501.11021.10851.11011.5262
H114.17664.63354.83952.76794.47065.36994.93713.36443.80471.11021.80731.79582.1753
H124.55565.30475.11193.43754.32294.98814.90732.84322.80891.10851.80731.80772.1717
H134.13414.89684.41312.78244.49395.10675.29583.36763.80741.11011.79581.80772.1777
C142.38503.17043.03041.44712.41333.21613.12481.38872.20681.52622.17532.17172.1777

picture of Furan, 2,3-dihydro-5-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 O4 C14 106.656 C1 C5 H6 110.756
C1 C5 H7 111.445 C1 C5 C8 102.206
H2 C1 H3 110.580 H2 C1 O4 106.176
H2 C1 C5 113.889 H3 C1 O4 106.428
H3 C1 C5 112.491 O4 C1 C5 106.712
O4 C14 C8 113.392 O4 C14 C10 114.138
C5 C8 H9 124.986 C5 C8 C14 110.032
H6 C5 H7 108.181 H6 C5 C8 112.496
H7 C5 C8 111.731 C8 C14 C10 132.466
H9 C8 C14 124.953 H11 C10 H12 109.092
H11 C10 H13 107.960 H11 C10 C14 110.205
H12 C10 H13 109.131 H12 C10 C14 110.016
H13 C10 C14 110.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability