All results from a given calculation for C6H10 (Cyclopentene, 3-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 | -233.878405 |
| Energy at 298.15K | |
| HF Energy | -233.032064 |
| Nuclear repulsion energy | 235.215696 |
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) |
| H1 |
-0.306 |
2.212 |
0.105 |
| C2 |
0.093 |
1.203 |
0.093 |
| H3 |
2.164 |
1.579 |
-0.388 |
| C4 |
1.371 |
0.876 |
-0.163 |
| H5 |
2.133 |
-0.835 |
0.900 |
| H6 |
2.203 |
-1.019 |
-0.846 |
| C7 |
1.602 |
-0.610 |
-0.031 |
| H8 |
0.056 |
-2.049 |
0.618 |
| H9 |
-0.118 |
-1.463 |
-1.036 |
| C10 |
0.163 |
-1.171 |
-0.020 |
| H11 |
-0.900 |
-0.046 |
1.514 |
| C12 |
-0.749 |
-0.006 |
0.427 |
| H13 |
-2.727 |
0.829 |
0.090 |
| H14 |
-2.659 |
-0.933 |
-0.010 |
| H15 |
-2.009 |
0.053 |
-1.328 |
| C16 |
-2.119 |
-0.014 |
-0.243 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
C12 |
H13 |
H14 |
H15 |
C16 |
| H1 | | 1.0845 | 2.5972 | 2.1605 | 3.9830 | 4.1993 | 3.4089 | 4.3070 | 3.8522 | 3.4172 | 2.7268 | 2.2843 | 2.7878 | 3.9297 | 3.1005 | 2.8915 |
C2 | 1.0845 | | 2.1597 | 1.3440 | 2.9949 | 3.2049 | 2.3624 | 3.2948 | 2.9028 | 2.3777 | 2.1366 | 1.5107 | 2.8441 | 3.4855 | 2.7851 | 2.5465 | H3 | 2.5972 | 2.1597 | | 1.0836 | 2.7364 | 2.6382 | 2.2879 | 4.3155 | 3.8580 | 3.4207 | 3.9557 | 3.4153 | 4.9712 | 5.4517 | 4.5414 | 4.5719 | C4 | 2.1605 | 1.3440 | 1.0836 | | 2.1538 | 2.1792 | 1.5095 | 3.3012 | 2.9070 | 2.3808 | 2.9697 | 2.3707 | 4.1058 | 4.4204 | 3.6681 | 3.6022 | H5 | 3.9830 | 2.9949 | 2.7364 | 2.1538 | | 1.7574 | 1.0952 | 2.4229 | 3.0350 | 2.2000 | 3.1937 | 3.0363 | 5.2006 | 4.8794 | 4.7859 | 4.4791 | H6 | 4.1993 | 3.2049 | 2.6382 | 2.1792 | 1.7574 | | 1.0921 | 2.7958 | 2.3707 | 2.2056 | 4.0179 | 3.3704 | 5.3471 | 4.9341 | 4.3718 | 4.4775 | C7 | 3.4089 | 2.3624 | 2.2879 | 1.5095 | 1.0952 | 1.0921 | | 2.2103 | 2.1675 | 1.5444 | 2.9942 | 2.4704 | 4.5635 | 4.2739 | 3.8933 | 3.7744 | H8 | 4.3070 | 3.2948 | 4.3155 | 3.3012 | 2.4229 | 2.7958 | 2.2103 | | 1.7632 | 1.0912 | 2.3935 | 2.2044 | 4.0382 | 3.0021 | 3.5306 | 3.1007 | H9 | 3.8522 | 2.9028 | 3.8580 | 2.9070 | 3.0350 | 2.3707 | 2.1675 | 1.7632 | | 1.0936 | 3.0197 | 2.1587 | 3.6504 | 2.7907 | 2.4402 | 2.5940 | C10 | 3.4172 | 2.3777 | 3.4207 | 2.3808 | 2.2000 | 2.2056 | 1.5444 | 1.0912 | 1.0936 | | 2.1792 | 1.5457 | 3.5164 | 2.8327 | 2.8148 | 2.5684 | H11 | 2.7268 | 2.1366 | 3.9557 | 2.9697 | 3.1937 | 4.0179 | 2.9942 | 2.3935 | 3.0197 | 2.1792 | | 1.0981 | 2.4760 | 2.4912 | 3.0518 | 2.1390 | C12 | 2.2843 | 1.5107 | 3.4153 | 2.3707 | 3.0363 | 3.3704 | 2.4704 | 2.2044 | 2.1587 | 1.5457 | 1.0981 | | 2.1731 | 2.1680 | 2.1607 | 1.5251 | H13 | 2.7878 | 2.8441 | 4.9712 | 4.1058 | 5.2006 | 5.3471 | 4.5635 | 4.0382 | 3.6504 | 3.5164 | 2.4760 | 2.1731 | | 1.7666 | 1.7690 | 1.0917 | H14 | 3.9297 | 3.4855 | 5.4517 | 4.4204 | 4.8794 | 4.9341 | 4.2739 | 3.0021 | 2.7907 | 2.8327 | 2.4912 | 2.1680 | 1.7666 | | 1.7694 | 1.0918 | H15 | 3.1005 | 2.7851 | 4.5414 | 3.6681 | 4.7859 | 4.3718 | 3.8933 | 3.5306 | 2.4402 | 2.8148 | 3.0518 | 2.1607 | 1.7690 | 1.7694 | | 1.0918 | C16 | 2.8915 | 2.5465 | 4.5719 | 3.6022 | 4.4791 | 4.4775 | 3.7744 | 3.1007 | 2.5940 | 2.5684 | 2.1390 | 1.5251 | 1.0917 | 1.0918 | 1.0918 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H1 |
C2 |
C4 |
125.309 |
|
H1 |
C2 |
C12 |
122.485 |
| C2 |
C4 |
H3 |
125.306 |
|
C2 |
C4 |
C7 |
111.631 |
| C2 |
C12 |
C10 |
102.141 |
|
C2 |
C12 |
H11 |
108.944 |
| C2 |
C12 |
C16 |
114.035 |
|
H3 |
C4 |
C7 |
122.994 |
| C4 |
C2 |
C12 |
112.163 |
|
C4 |
C7 |
H5 |
110.556 |
| C4 |
C7 |
H6 |
112.796 |
|
C4 |
C7 |
C10 |
102.439 |
| H5 |
C7 |
H6 |
106.926 |
|
H5 |
C7 |
C10 |
111.787 |
| H6 |
C7 |
C10 |
112.419 |
|
C7 |
C10 |
H8 |
112.857 |
| C7 |
C10 |
H9 |
109.306 |
|
C7 |
C10 |
C12 |
106.153 |
| H8 |
C10 |
H9 |
107.616 |
|
H8 |
C10 |
C12 |
112.288 |
| H9 |
C10 |
C12 |
108.533 |
|
C10 |
C12 |
H11 |
109.873 |
| C10 |
C12 |
C16 |
113.522 |
|
H11 |
C12 |
C16 |
108.157 |
| C12 |
C16 |
H13 |
111.217 |
|
C12 |
C16 |
H14 |
110.800 |
| C12 |
C16 |
H15 |
110.218 |
|
H13 |
C16 |
H14 |
108.016 |
| H13 |
C16 |
H15 |
108.229 |
|
H14 |
C16 |
H15 |
108.258 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability