All results from a given calculation for C5H8 (Cyclobutane, methylene-)
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 |
CS |
1A' |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -194.691398 |
| Energy at 298.15K | |
| HF Energy | -193.955331 |
| Nuclear repulsion energy | 167.772109 |
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 Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.238 |
-0.391 |
1.094 |
| C2 |
0.238 |
-0.391 |
-1.094 |
| C3 |
-0.113 |
0.609 |
0.000 |
| C4 |
0.238 |
-1.497 |
0.000 |
| C5 |
-0.633 |
1.834 |
0.000 |
| H6 |
-0.475 |
-0.498 |
1.910 |
| H7 |
-0.475 |
-0.498 |
-1.910 |
| H8 |
1.229 |
-0.221 |
1.517 |
| H9 |
1.229 |
-0.221 |
-1.517 |
| H10 |
-0.856 |
2.354 |
0.921 |
| H11 |
-0.856 |
2.354 |
-0.921 |
| H12 |
1.083 |
-2.182 |
0.000 |
| H13 |
-0.684 |
-2.075 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 | | 2.1880 | 1.5232 | 1.5556 | 2.6274 | 1.0890 | 3.0897 | 1.0908 | 2.7981 | 2.9596 | 3.5765 | 2.2621 | 2.2098 |
C2 | 2.1880 | | 1.5232 | 1.5556 | 2.6274 | 3.0897 | 1.0890 | 2.7981 | 1.0908 | 3.5765 | 2.9596 | 2.2621 | 2.2098 | C3 | 1.5232 | 1.5232 | | 2.1351 | 1.3302 | 2.2378 | 2.2378 | 2.1888 | 2.1888 | 2.1082 | 2.1082 | 3.0362 | 2.7448 | C4 | 1.5556 | 1.5556 | 2.1351 | | 3.4423 | 2.2704 | 2.2704 | 2.2163 | 2.2163 | 4.1076 | 4.1076 | 1.0874 | 1.0880 | C5 | 2.6274 | 2.6274 | 1.3302 | 3.4423 | | 3.0186 | 3.0186 | 3.1605 | 3.1605 | 1.0814 | 1.0814 | 4.3663 | 3.9092 | H6 | 1.0890 | 3.0897 | 2.2378 | 2.2704 | 3.0186 | | 3.8210 | 1.7700 | 3.8377 | 3.0427 | 4.0373 | 2.9847 | 2.4862 | H7 | 3.0897 | 1.0890 | 2.2378 | 2.2704 | 3.0186 | 3.8210 | | 3.8377 | 1.7700 | 4.0373 | 3.0427 | 2.9847 | 2.4862 | H8 | 1.0908 | 2.7981 | 2.1888 | 2.2163 | 3.1605 | 1.7700 | 3.8377 | | 3.0345 | 3.3657 | 4.1135 | 2.4836 | 3.0656 | H9 | 2.7981 | 1.0908 | 2.1888 | 2.2163 | 3.1605 | 3.8377 | 1.7700 | 3.0345 | | 4.1135 | 3.3657 | 2.4836 | 3.0656 | H10 | 2.9596 | 3.5765 | 2.1082 | 4.1076 | 1.0814 | 3.0427 | 4.0373 | 3.3657 | 4.1135 | | 1.8430 | 5.0176 | 4.5275 | H11 | 3.5765 | 2.9596 | 2.1082 | 4.1076 | 1.0814 | 4.0373 | 3.0427 | 4.1135 | 3.3657 | 1.8430 | | 5.0176 | 4.5275 | H12 | 2.2621 | 2.2621 | 3.0362 | 1.0874 | 4.3663 | 2.9847 | 2.9847 | 2.4836 | 2.4836 | 5.0176 | 5.0176 | | 1.7692 | H13 | 2.2098 | 2.2098 | 2.7448 | 1.0880 | 3.9092 | 2.4862 | 2.4862 | 3.0656 | 3.0656 | 4.5275 | 4.5275 | 1.7692 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C3 |
C2 |
91.811 |
|
C1 |
C3 |
C5 |
133.977 |
| C1 |
C4 |
C2 |
89.379 |
|
C1 |
C4 |
H12 |
116.598 |
| C1 |
C4 |
H13 |
112.216 |
|
C2 |
C3 |
C5 |
133.977 |
| C2 |
C4 |
H12 |
116.598 |
|
C2 |
C4 |
H13 |
112.216 |
| C3 |
C1 |
C4 |
87.809 |
|
C3 |
C1 |
H6 |
116.914 |
| C3 |
C1 |
H8 |
112.665 |
|
C3 |
C2 |
C4 |
87.809 |
| C3 |
C2 |
H7 |
116.914 |
|
C3 |
C2 |
H9 |
112.665 |
| C3 |
C5 |
H10 |
121.557 |
|
C3 |
C5 |
H11 |
121.557 |
| C4 |
C1 |
H6 |
117.208 |
|
C4 |
C1 |
H8 |
112.566 |
| C4 |
C2 |
H7 |
117.208 |
|
C4 |
C2 |
H9 |
112.566 |
| H6 |
C1 |
H8 |
108.587 |
|
H7 |
C2 |
H9 |
108.587 |
| H10 |
C5 |
H11 |
116.885 |
|
H12 |
C4 |
H13 |
108.837 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability