All results from a given calculation for C5H10 (Cyclopropane, 1,1-dimethyl-)
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 | -195.920309 |
| Energy at 298.15K | |
| HF Energy | -195.148798 |
| Nuclear repulsion energy | 184.787519 |
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 |
0.151 |
| C2 |
0.756 |
0.000 |
-1.151 |
| C3 |
-0.756 |
0.000 |
-1.151 |
| C4 |
0.000 |
1.272 |
0.968 |
| C5 |
0.000 |
-1.272 |
0.968 |
| H6 |
1.263 |
0.908 |
-1.444 |
| H7 |
1.263 |
-0.908 |
-1.444 |
| H8 |
-1.263 |
-0.908 |
-1.444 |
| H9 |
-1.263 |
0.908 |
-1.444 |
| H10 |
-0.882 |
1.322 |
1.606 |
| H11 |
-0.882 |
-1.322 |
1.606 |
| H12 |
0.882 |
-1.322 |
1.606 |
| H13 |
0.882 |
1.322 |
1.606 |
| H14 |
0.000 |
2.148 |
0.322 |
| H15 |
0.000 |
-2.148 |
0.322 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 | | 1.5057 | 1.5057 | 1.5111 | 1.5111 | 2.2280 | 2.2280 | 2.2280 | 2.2280 | 2.1546 | 2.1546 | 2.1546 | 2.1546 | 2.1552 | 2.1552 |
C2 | 1.5057 | | 1.5121 | 2.5839 | 2.5839 | 1.0802 | 1.0802 | 2.2330 | 2.2330 | 3.4688 | 3.4688 | 3.0600 | 3.0600 | 2.7121 | 2.7121 | C3 | 1.5057 | 1.5121 | | 2.5839 | 2.5839 | 2.2330 | 2.2330 | 1.0802 | 1.0802 | 3.0600 | 3.0600 | 3.4688 | 3.4688 | 2.7121 | 2.7121 | C4 | 1.5111 | 2.5839 | 2.5839 | | 2.5434 | 2.7464 | 3.4872 | 3.4872 | 2.7464 | 1.0903 | 2.8131 | 2.8131 | 1.0903 | 1.0890 | 3.4807 | C5 | 1.5111 | 2.5839 | 2.5839 | 2.5434 | | 3.4872 | 2.7464 | 2.7464 | 3.4872 | 2.8131 | 1.0903 | 1.0903 | 2.8131 | 3.4807 | 1.0890 | H6 | 2.2280 | 1.0802 | 2.2330 | 2.7464 | 3.4872 | | 1.8155 | 3.1106 | 2.5259 | 3.7519 | 4.3447 | 3.7972 | 3.1014 | 2.5004 | 3.7487 | H7 | 2.2280 | 1.0802 | 2.2330 | 3.4872 | 2.7464 | 1.8155 | | 2.5259 | 3.1106 | 4.3447 | 3.7519 | 3.1014 | 3.7972 | 3.7487 | 2.5004 | H8 | 2.2280 | 2.2330 | 1.0802 | 3.4872 | 2.7464 | 3.1106 | 2.5259 | | 1.8155 | 3.7972 | 3.1014 | 3.7519 | 4.3447 | 3.7487 | 2.5004 | H9 | 2.2280 | 2.2330 | 1.0802 | 2.7464 | 3.4872 | 2.5259 | 3.1106 | 1.8155 | | 3.1014 | 3.7972 | 4.3447 | 3.7519 | 2.5004 | 3.7487 | H10 | 2.1546 | 3.4688 | 3.0600 | 1.0903 | 2.8131 | 3.7519 | 4.3447 | 3.7972 | 3.1014 | | 2.6440 | 3.1789 | 1.7649 | 1.7639 | 3.8043 | H11 | 2.1546 | 3.4688 | 3.0600 | 2.8131 | 1.0903 | 4.3447 | 3.7519 | 3.1014 | 3.7972 | 2.6440 | | 1.7649 | 3.1789 | 3.8043 | 1.7639 | H12 | 2.1546 | 3.0600 | 3.4688 | 2.8131 | 1.0903 | 3.7972 | 3.1014 | 3.7519 | 4.3447 | 3.1789 | 1.7649 | | 2.6440 | 3.8043 | 1.7639 | H13 | 2.1546 | 3.0600 | 3.4688 | 1.0903 | 2.8131 | 3.1014 | 3.7972 | 4.3447 | 3.7519 | 1.7649 | 3.1789 | 2.6440 | | 1.7639 | 3.8043 | H14 | 2.1552 | 2.7121 | 2.7121 | 1.0890 | 3.4807 | 2.5004 | 3.7487 | 3.7487 | 2.5004 | 1.7639 | 3.8043 | 3.8043 | 1.7639 | | 4.2970 | H15 | 2.1552 | 2.7121 | 2.7121 | 3.4807 | 1.0890 | 3.7487 | 2.5004 | 2.5004 | 3.7487 | 3.8043 | 1.7639 | 1.7639 | 3.8043 | 4.2970 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
C3 |
59.859 |
|
C1 |
C2 |
H6 |
118.054 |
| C1 |
C2 |
H7 |
118.054 |
|
C1 |
C3 |
C2 |
59.859 |
| C1 |
C3 |
H8 |
118.054 |
|
C1 |
C3 |
H9 |
118.054 |
| C1 |
C4 |
H10 |
110.799 |
|
C1 |
C4 |
H13 |
110.799 |
| C1 |
C4 |
H14 |
110.928 |
|
C1 |
C5 |
H11 |
110.799 |
| C1 |
C5 |
H12 |
110.799 |
|
C1 |
C5 |
H15 |
110.928 |
| C2 |
C1 |
C3 |
60.282 |
|
C2 |
C1 |
C4 |
117.848 |
| C2 |
C1 |
C5 |
117.848 |
|
C2 |
C3 |
H8 |
117.985 |
| C2 |
C3 |
H9 |
117.985 |
|
C3 |
C1 |
C4 |
117.848 |
| C3 |
C1 |
C5 |
117.848 |
|
C3 |
C2 |
H6 |
117.985 |
| C3 |
C2 |
H7 |
117.985 |
|
C4 |
C1 |
C5 |
114.611 |
| H6 |
C2 |
H7 |
114.351 |
|
H8 |
C3 |
H9 |
114.351 |
| H10 |
C4 |
H13 |
108.061 |
|
H10 |
C4 |
H14 |
108.069 |
| H11 |
C5 |
H12 |
108.061 |
|
H11 |
C5 |
H15 |
108.069 |
| H12 |
C5 |
H15 |
108.069 |
|
H13 |
C4 |
H14 |
108.069 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability