All results from a given calculation for C6H10 (Cyclopentene, 1-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 | -233.881874 |
| Energy at 298.15K | |
| HF Energy | -233.036234 |
| Nuclear repulsion energy | 233.732964 |
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 |
-0.756 |
0.075 |
-0.003 |
| H2 |
-0.318 |
2.186 |
-0.074 |
| C3 |
0.038 |
1.162 |
-0.025 |
| H4 |
-2.648 |
-0.442 |
0.859 |
| H5 |
-2.602 |
-0.547 |
-0.896 |
| H6 |
-2.672 |
1.039 |
-0.111 |
| C7 |
-2.251 |
0.036 |
-0.041 |
| H8 |
-0.030 |
-1.590 |
1.151 |
| H9 |
-0.271 |
-1.974 |
-0.547 |
| C10 |
0.064 |
-1.188 |
0.136 |
| H11 |
1.727 |
-0.899 |
-1.222 |
| H12 |
2.250 |
-1.241 |
0.423 |
| C13 |
1.501 |
-0.715 |
-0.170 |
| H14 |
1.876 |
1.047 |
1.095 |
| H15 |
2.125 |
1.351 |
-0.618 |
| C16 |
1.499 |
0.808 |
0.094 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
H4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
C13 |
H14 |
H15 |
C16 |
| C1 | | 2.1564 | 1.3459 | 2.1420 | 2.1430 | 2.1475 | 1.4964 | 2.1525 | 2.1752 | 1.5128 | 2.9323 | 3.3087 | 2.3972 | 3.0126 | 3.2099 | 2.3728 |
H2 | 2.1564 | | 1.0847 | 3.6329 | 3.6550 | 2.6183 | 2.8913 | 3.9796 | 4.1870 | 3.4019 | 3.8748 | 4.3106 | 3.4252 | 2.7339 | 2.6383 | 2.2859 | C3 | 1.3459 | 1.0847 | | 3.2503 | 3.2630 | 2.7138 | 2.5511 | 2.9937 | 3.1943 | 2.3560 | 2.9210 | 3.2967 | 2.3844 | 2.1555 | 2.1776 | 1.5079 | H4 | 2.1420 | 3.6329 | 3.2503 | | 1.7581 | 1.7705 | 1.0928 | 2.8736 | 3.1581 | 2.9042 | 4.8655 | 4.9810 | 4.2830 | 4.7679 | 5.3074 | 4.3976 | H5 | 2.1430 | 3.6550 | 3.2630 | 1.7581 | | 1.7709 | 1.0925 | 3.4493 | 2.7562 | 2.9303 | 4.3555 | 5.0758 | 4.1704 | 5.1532 | 5.1013 | 4.4311 | H6 | 2.1475 | 2.6183 | 2.7138 | 1.7705 | 1.7709 | | 1.0902 | 3.9355 | 3.8779 | 3.5369 | 4.9334 | 5.4504 | 4.5271 | 4.7048 | 4.8334 | 4.1820 | C7 | 1.4964 | 2.8913 | 2.5511 | 1.0928 | 1.0925 | 1.0902 | | 3.0001 | 2.8671 | 2.6253 | 4.2538 | 4.7016 | 3.8290 | 4.3983 | 4.6057 | 3.8312 | H8 | 2.1525 | 3.9796 | 2.9937 | 2.8736 | 3.4493 | 3.9355 | 3.0001 | | 1.7577 | 1.0963 | 3.0327 | 2.4180 | 2.2034 | 3.2537 | 4.0521 | 3.0340 | H9 | 2.1752 | 4.1870 | 3.1943 | 3.1581 | 2.7562 | 3.8779 | 2.8671 | 1.7577 | | 1.0935 | 2.3669 | 2.7983 | 2.2060 | 4.0533 | 4.0988 | 3.3593 | C10 | 1.5128 | 3.4019 | 2.3560 | 2.9042 | 2.9303 | 3.5369 | 2.6253 | 1.0963 | 1.0935 | | 2.1660 | 2.2048 | 1.5433 | 3.0327 | 3.3557 | 2.4589 | H11 | 2.9323 | 3.8748 | 2.9210 | 4.8655 | 4.3555 | 4.9334 | 4.2538 | 3.0327 | 2.3669 | 2.1660 | | 1.7604 | 1.0917 | 3.0293 | 2.3633 | 2.1680 | H12 | 3.3087 | 4.3106 | 3.2967 | 4.9810 | 5.0758 | 5.4504 | 4.7016 | 2.4180 | 2.7983 | 2.2048 | 1.7604 | | 1.0906 | 2.4134 | 2.7960 | 2.2073 | C13 | 2.3972 | 3.4252 | 2.3844 | 4.2830 | 4.1704 | 4.5271 | 3.8290 | 2.2034 | 2.2060 | 1.5433 | 1.0917 | 1.0906 | | 2.2010 | 2.2039 | 1.5462 | H14 | 3.0126 | 2.7339 | 2.1555 | 4.7679 | 5.1532 | 4.7048 | 4.3983 | 3.2537 | 4.0533 | 3.0327 | 3.0293 | 2.4134 | 2.2010 | | 1.7570 | 1.0954 | H15 | 3.2099 | 2.6383 | 2.1776 | 5.3074 | 5.1013 | 4.8334 | 4.6057 | 4.0521 | 4.0988 | 3.3557 | 2.3633 | 2.7960 | 2.2039 | 1.7570 | | 1.0924 | C16 | 2.3728 | 2.2859 | 1.5079 | 4.3976 | 4.4311 | 4.1820 | 3.8312 | 3.0340 | 3.3593 | 2.4589 | 2.1680 | 2.2073 | 1.5462 | 1.0954 | 1.0924 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C3 |
H2 |
124.695 |
|
C1 |
C3 |
C16 |
112.376 |
| C1 |
C7 |
H4 |
110.674 |
|
C1 |
C7 |
H5 |
110.776 |
| C1 |
C7 |
H6 |
111.281 |
|
C1 |
C10 |
H8 |
110.151 |
| C1 |
C10 |
H9 |
112.150 |
|
C1 |
C10 |
C13 |
103.323 |
| H2 |
C3 |
C16 |
122.864 |
|
C3 |
C1 |
C7 |
127.595 |
| C3 |
C1 |
C10 |
110.865 |
|
C3 |
C16 |
C13 |
102.648 |
| C3 |
C16 |
H14 |
110.792 |
|
C3 |
C16 |
H15 |
112.774 |
| H4 |
C7 |
H5 |
107.126 |
|
H4 |
C7 |
H6 |
108.394 |
| H5 |
C7 |
H6 |
108.453 |
|
C7 |
C1 |
C10 |
121.483 |
| H8 |
C10 |
H9 |
106.775 |
|
H8 |
C10 |
C13 |
112.072 |
| H9 |
C10 |
C13 |
112.454 |
|
C10 |
C13 |
H11 |
109.376 |
| C10 |
C13 |
H12 |
112.530 |
|
C10 |
C13 |
C16 |
105.476 |
| H11 |
C13 |
H12 |
107.552 |
|
H11 |
C13 |
C16 |
109.334 |
| H12 |
C13 |
C16 |
112.529 |
|
C13 |
C16 |
H14 |
111.727 |
| C13 |
C16 |
H15 |
112.143 |
|
H14 |
C16 |
H15 |
106.851 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability