All results from a given calculation for C5H8O (Furan, 2,3-dihydro-5-methyl-)
using model chemistry: MP2/6-31+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 MP2/6-31+G**
| | hartrees |
| Energy at 0K | -269.730309 |
| Energy at 298.15K | |
| HF Energy | -268.851115 |
| Nuclear repulsion energy | 238.018200 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-1.360 |
-0.822 |
0.066 |
| H2 |
-1.878 |
-1.377 |
-0.715 |
| H3 |
-1.689 |
-1.194 |
1.039 |
| O4 |
0.055 |
-1.096 |
-0.063 |
| C5 |
-1.540 |
0.712 |
-0.052 |
| H6 |
-2.166 |
1.101 |
0.752 |
| H7 |
-2.007 |
0.997 |
-0.998 |
| C8 |
-0.107 |
1.180 |
0.037 |
| H9 |
0.210 |
2.211 |
0.070 |
| C10 |
2.194 |
0.004 |
0.006 |
| H11 |
2.537 |
-0.506 |
-0.895 |
| H12 |
2.643 |
0.994 |
0.047 |
| H13 |
2.528 |
-0.576 |
0.867 |
| C14 |
0.710 |
0.112 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
O4 |
C5 |
H6 |
H7 |
C8 |
H9 |
C10 |
H11 |
H12 |
H13 |
C14 |
| C1 | | 1.0892 | 1.0922 | 1.4472 | 1.5484 | 2.1947 | 2.2046 | 2.3622 | 3.4150 | 3.6500 | 4.0264 | 4.3966 | 3.9771 | 2.2723 |
H2 | 1.0892 | | 1.7742 | 2.0585 | 2.2171 | 2.8942 | 2.3944 | 3.1999 | 4.2245 | 4.3600 | 4.5031 | 5.1618 | 4.7486 | 3.0701 | H3 | 1.0922 | 1.7742 | | 2.0650 | 2.2009 | 2.3615 | 3.0089 | 3.0235 | 4.0166 | 4.1928 | 4.6975 | 4.9536 | 4.2646 | 2.9219 | O4 | 1.4472 | 2.0585 | 2.0650 | | 2.4103 | 3.2285 | 3.0835 | 2.2842 | 3.3131 | 2.4071 | 2.6834 | 3.3293 | 2.6927 | 1.3761 | C5 | 1.5484 | 2.2171 | 2.2009 | 2.4103 | | 1.0913 | 1.0933 | 1.5099 | 2.3072 | 3.8008 | 4.3371 | 4.1937 | 4.3641 | 2.3287 | H6 | 2.1947 | 2.8942 | 2.3615 | 3.2285 | 1.0913 | | 1.7605 | 2.1810 | 2.7094 | 4.5575 | 5.2355 | 4.8619 | 4.9856 | 3.1326 | H7 | 2.2046 | 2.3944 | 3.0089 | 3.0835 | 1.0933 | 1.7605 | | 2.1716 | 2.7443 | 4.4327 | 4.7876 | 4.7668 | 5.1498 | 3.0273 | C8 | 2.3622 | 3.1999 | 3.0235 | 2.2842 | 1.5099 | 2.1810 | 2.1716 | | 1.0787 | 2.5845 | 3.2713 | 2.7567 | 3.2735 | 1.3452 | H9 | 3.4150 | 4.2245 | 4.0166 | 3.3131 | 2.3072 | 2.7094 | 2.7443 | 1.0787 | | 2.9680 | 3.7050 | 2.7205 | 3.7112 | 2.1583 | C10 | 3.6500 | 4.3600 | 4.1928 | 2.4071 | 3.8008 | 4.5575 | 4.4327 | 2.5845 | 2.9680 | | 1.0906 | 1.0879 | 1.0905 | 1.4883 | H11 | 4.0264 | 4.5031 | 4.6975 | 2.6834 | 4.3371 | 5.2355 | 4.7876 | 3.2713 | 3.7050 | 1.0906 | | 1.7749 | 1.7629 | 2.1263 | H12 | 4.3966 | 5.1618 | 4.9536 | 3.3293 | 4.1937 | 4.8619 | 4.7668 | 2.7567 | 2.7205 | 1.0879 | 1.7749 | | 1.7756 | 2.1257 | H13 | 3.9771 | 4.7486 | 4.2646 | 2.6927 | 4.3641 | 4.9856 | 5.1498 | 3.2735 | 3.7112 | 1.0905 | 1.7629 | 1.7756 | | 2.1280 | C14 | 2.2723 | 3.0701 | 2.9219 | 1.3761 | 2.3287 | 3.1326 | 3.0273 | 1.3452 | 2.1583 | 1.4883 | 2.1263 | 2.1257 | 2.1280 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
O4 |
C14 |
107.162 |
|
C1 |
C5 |
H6 |
111.315 |
| C1 |
C5 |
H7 |
111.989 |
|
C1 |
C5 |
C8 |
101.131 |
| H2 |
C1 |
H3 |
108.843 |
|
H2 |
C1 |
O4 |
107.667 |
| H2 |
C1 |
C5 |
113.260 |
|
H3 |
C1 |
O4 |
107.996 |
| H3 |
C1 |
C5 |
111.755 |
|
O4 |
C1 |
C5 |
107.098 |
| O4 |
C14 |
C8 |
114.151 |
|
O4 |
C14 |
C10 |
114.304 |
| C5 |
C8 |
H9 |
125.254 |
|
C5 |
C8 |
C14 |
109.164 |
| H6 |
C5 |
H7 |
107.393 |
|
H6 |
C5 |
C8 |
112.972 |
| H7 |
C5 |
C8 |
112.080 |
|
C8 |
C14 |
C10 |
131.542 |
| H9 |
C8 |
C14 |
125.506 |
|
H11 |
C10 |
H12 |
109.124 |
| H11 |
C10 |
H13 |
107.848 |
|
H11 |
C10 |
C14 |
110.120 |
| H12 |
C10 |
H13 |
109.196 |
|
H12 |
C10 |
C14 |
110.240 |
| H13 |
C10 |
C14 |
110.266 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability