All results from a given calculation for C4H6 (Methylenecyclopropane)
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 |
C2V |
1A1 |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -155.478933 |
Energy at 298.15K | |
HF Energy | -154.897382 |
Nuclear repulsion energy | 109.353573 |
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 C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
1.652 |
C2 |
0.000 |
0.000 |
0.307 |
H3 |
0.000 |
0.895 |
2.172 |
H4 |
0.000 |
-0.895 |
2.172 |
C5 |
0.000 |
0.747 |
-0.893 |
C6 |
0.000 |
-0.747 |
-0.893 |
H7 |
0.917 |
0.927 |
-1.346 |
H8 |
-0.917 |
0.927 |
-1.346 |
H9 |
-0.917 |
-0.927 |
-1.346 |
H10 |
0.917 |
-0.927 |
-1.346 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
C1 | | 1.3450 | 1.0346 | 1.0346 | 2.6530 | 2.6530 | 3.2700 | 3.2700 | 3.2700 | 3.2700 |
C2 | 1.3450 | | 2.0679 | 2.0679 | 1.4140 | 1.4140 | 2.1059 | 2.1059 | 2.1059 | 2.1059 | H3 | 1.0346 | 2.0679 | | 1.7897 | 3.0685 | 3.4770 | 3.6357 | 3.6357 | 4.0665 | 4.0665 | H4 | 1.0346 | 2.0679 | 1.7897 | | 3.4770 | 3.0685 | 4.0665 | 4.0665 | 3.6357 | 3.6357 | C5 | 2.6530 | 1.4140 | 3.0685 | 3.4770 | | 1.4940 | 1.0387 | 1.0387 | 1.9617 | 1.9617 | C6 | 2.6530 | 1.4140 | 3.4770 | 3.0685 | 1.4940 | | 1.9617 | 1.9617 | 1.0387 | 1.0387 | H7 | 3.2700 | 2.1059 | 3.6357 | 4.0665 | 1.0387 | 1.9617 | | 1.8345 | 2.6079 | 1.8537 | H8 | 3.2700 | 2.1059 | 3.6357 | 4.0665 | 1.0387 | 1.9617 | 1.8345 | | 1.8537 | 2.6079 | H9 | 3.2700 | 2.1059 | 4.0665 | 3.6357 | 1.9617 | 1.0387 | 2.6079 | 1.8537 | | 1.8345 | H10 | 3.2700 | 2.1059 | 4.0665 | 3.6357 | 1.9617 | 1.0387 | 1.8537 | 2.6079 | 1.8345 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C5 |
148.111 |
|
C1 |
C2 |
C6 |
148.111 |
C2 |
C1 |
H3 |
120.126 |
|
C2 |
C1 |
H4 |
120.126 |
C2 |
C5 |
C6 |
58.111 |
|
C2 |
C5 |
H7 |
117.505 |
C2 |
C5 |
H8 |
117.505 |
|
C2 |
C6 |
C5 |
58.111 |
C2 |
C6 |
H9 |
117.505 |
|
C2 |
C6 |
H10 |
117.505 |
H3 |
C1 |
H4 |
119.748 |
|
C5 |
C2 |
C6 |
63.778 |
C5 |
C6 |
H9 |
99.970 |
|
C5 |
C6 |
H10 |
99.970 |
C6 |
C5 |
H7 |
99.970 |
|
C6 |
C5 |
H8 |
99.970 |
H7 |
C5 |
H8 |
124.023 |
|
H9 |
C6 |
H10 |
124.023 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability