All results from a given calculation for C3H7N (Cyclopropylamine)
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 |
C1 |
1A' |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -172.730358 |
| Energy at 298.15K | |
| HF Energy | -172.097632 |
| Nuclear repulsion energy | 125.405311 |
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 |
-0.311 |
0.409 |
0.000 |
| H2 |
-1.265 |
0.933 |
0.000 |
| N3 |
0.892 |
1.199 |
0.000 |
| C4 |
-0.311 |
-0.889 |
0.751 |
| C5 |
-0.311 |
-0.889 |
-0.751 |
| H6 |
0.926 |
1.790 |
0.818 |
| H7 |
0.926 |
1.790 |
-0.818 |
| H8 |
-1.210 |
-1.179 |
1.273 |
| H9 |
-1.210 |
-1.179 |
-1.273 |
| H10 |
0.597 |
-1.166 |
1.262 |
| H11 |
0.597 |
-1.166 |
-1.262 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 | | 1.0880 | 1.4388 | 1.5004 | 1.5004 | 2.0263 | 2.0263 | 2.2259 | 2.2259 | 2.2136 | 2.2136 |
H2 | 1.0880 | | 2.1730 | 2.1896 | 2.1896 | 2.4909 | 2.4909 | 2.4669 | 2.4669 | 3.0765 | 3.0765 | N3 | 1.4388 | 2.1730 | | 2.5244 | 2.5244 | 1.0099 | 1.0099 | 3.4201 | 3.4201 | 2.6967 | 2.6967 | C4 | 1.5004 | 2.1896 | 2.5244 | | 1.5019 | 2.9520 | 3.3425 | 1.0797 | 2.2340 | 1.0785 | 2.2260 | C5 | 1.5004 | 2.1896 | 2.5244 | 1.5019 | | 3.3425 | 2.9520 | 2.2340 | 1.0797 | 2.2260 | 1.0785 | H6 | 2.0263 | 2.4909 | 1.0099 | 2.9520 | 3.3425 | | 1.6365 | 3.6861 | 4.2138 | 3.0067 | 3.6294 | H7 | 2.0263 | 2.4909 | 1.0099 | 3.3425 | 2.9520 | 1.6365 | | 4.2138 | 3.6861 | 3.6294 | 3.0067 | H8 | 2.2259 | 2.4669 | 3.4201 | 1.0797 | 2.2340 | 3.6861 | 4.2138 | | 2.5470 | 1.8078 | 3.1143 | H9 | 2.2259 | 2.4669 | 3.4201 | 2.2340 | 1.0797 | 4.2138 | 3.6861 | 2.5470 | | 3.1143 | 1.8078 | H10 | 2.2136 | 3.0765 | 2.6967 | 1.0785 | 2.2260 | 3.0067 | 3.6294 | 1.8078 | 3.1143 | | 2.5248 | H11 | 2.2136 | 3.0765 | 2.6967 | 2.2260 | 1.0785 | 3.6294 | 3.0067 | 3.1143 | 1.8078 | 2.5248 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
N3 |
H6 |
110.457 |
|
C1 |
N3 |
H7 |
110.457 |
| C1 |
C4 |
C5 |
59.967 |
|
C1 |
C4 |
H8 |
118.338 |
| C1 |
C4 |
H10 |
117.322 |
|
C1 |
C5 |
C4 |
59.967 |
| C1 |
C5 |
H9 |
118.338 |
|
C1 |
C5 |
H11 |
117.322 |
| H2 |
C1 |
N3 |
117.961 |
|
H2 |
C1 |
C4 |
114.610 |
| H2 |
C1 |
C5 |
114.610 |
|
N3 |
C1 |
C4 |
118.369 |
| N3 |
C1 |
C5 |
118.369 |
|
C4 |
C1 |
C5 |
60.066 |
| C4 |
C5 |
H9 |
118.948 |
|
C4 |
C5 |
H11 |
118.308 |
| C5 |
C4 |
H8 |
118.948 |
|
C5 |
C4 |
H10 |
118.308 |
| H6 |
N3 |
H7 |
108.249 |
|
H8 |
C4 |
H10 |
113.785 |
| H9 |
C5 |
H11 |
113.785 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability