All results from a given calculation for C4H6O (Furan, 2,3-dihydro-)
using model chemistry: MP3/6-31+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 MP3/6-31+G**
| | hartrees |
| Energy at 0K | -230.553950 |
| Energy at 298.15K | |
| HF Energy | -229.797772 |
| Nuclear repulsion energy | 174.482040 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| H1 |
1.085 |
2.051 |
0.061 |
| C2 |
0.596 |
1.094 |
0.032 |
| H3 |
2.249 |
-0.340 |
0.015 |
| C4 |
1.199 |
-0.097 |
0.005 |
| O5 |
0.364 |
-1.179 |
-0.048 |
| H6 |
-1.319 |
1.252 |
-0.979 |
| H7 |
-1.440 |
1.356 |
0.771 |
| C8 |
-0.899 |
0.876 |
-0.044 |
| H9 |
-1.570 |
-1.114 |
-0.750 |
| H10 |
-1.398 |
-0.991 |
1.007 |
| C11 |
-0.982 |
-0.670 |
0.051 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
O5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
| H1 | | 1.0756 | 2.6596 | 2.1519 | 3.3117 | 2.7385 | 2.7135 | 2.3084 | 4.2100 | 4.0393 | 3.4170 |
C2 | 1.0756 | | 2.1877 | 1.3345 | 2.2859 | 2.1713 | 2.1822 | 1.5128 | 3.1900 | 3.0452 | 2.3664 | H3 | 2.6596 | 2.1877 | | 1.0780 | 2.0646 | 4.0313 | 4.1299 | 3.3747 | 3.9711 | 3.8351 | 3.2480 | C4 | 2.1519 | 1.3345 | 1.0780 | | 1.3679 | 3.0211 | 3.1080 | 2.3125 | 3.0448 | 2.9231 | 2.2551 | O5 | 3.3117 | 2.2859 | 2.0646 | 1.3679 | | 3.0995 | 3.2173 | 2.4115 | 2.0581 | 2.0619 | 1.4424 | H6 | 2.7385 | 2.1713 | 4.0313 | 3.0211 | 3.0995 | | 1.7563 | 1.0914 | 2.3900 | 2.9964 | 2.2059 | H7 | 2.7135 | 2.1822 | 4.1299 | 3.1080 | 3.2173 | 1.7563 | | 1.0899 | 2.9029 | 2.3594 | 2.1978 | C8 | 2.3084 | 1.5128 | 3.3747 | 2.3125 | 2.4115 | 1.0914 | 1.0899 | | 2.2148 | 2.1996 | 1.5503 | H9 | 4.2100 | 3.1900 | 3.9711 | 3.0448 | 2.0581 | 2.3900 | 2.9029 | 2.2148 | | 1.7687 | 1.0881 | H10 | 4.0393 | 3.0452 | 3.8351 | 2.9231 | 2.0619 | 2.9964 | 2.3594 | 2.1996 | 1.7687 | | 1.0906 | C11 | 3.4170 | 2.3664 | 3.2480 | 2.2551 | 1.4424 | 2.2059 | 2.1978 | 1.5503 | 1.0881 | 1.0906 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H1 |
C2 |
C4 |
126.137 |
|
H1 |
C2 |
C8 |
125.360 |
| C2 |
C4 |
H3 |
129.835 |
|
C2 |
C4 |
O5 |
115.527 |
| C2 |
C8 |
H6 |
111.958 |
|
C2 |
C8 |
H7 |
112.942 |
| C2 |
C8 |
C11 |
101.161 |
|
H3 |
C4 |
O5 |
114.638 |
| C4 |
C2 |
C8 |
108.459 |
|
C4 |
O5 |
C11 |
106.702 |
| O5 |
C11 |
C8 |
107.321 |
|
O5 |
C11 |
H9 |
108.029 |
| O5 |
C11 |
H10 |
108.180 |
|
H6 |
C8 |
H7 |
107.258 |
| H6 |
C8 |
C11 |
112.068 |
|
H7 |
C8 |
C11 |
111.511 |
| C8 |
C11 |
H9 |
112.989 |
|
C8 |
C11 |
H10 |
111.607 |
| H9 |
C11 |
H10 |
108.546 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability