All results from a given calculation for C3H7N (Cyclopropylamine)
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 | -172.707431 |
| Energy at 298.15K | |
| HF Energy | -172.103013 |
| Nuclear repulsion energy | 125.332640 |
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 Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.324 |
0.421 |
0.000 |
| H2 |
-1.261 |
0.972 |
0.000 |
| N3 |
0.912 |
1.165 |
0.000 |
| C4 |
-0.324 |
-0.877 |
0.754 |
| C5 |
-0.324 |
-0.877 |
-0.754 |
| H6 |
0.984 |
1.755 |
0.822 |
| H7 |
0.984 |
1.755 |
-0.822 |
| H8 |
-1.229 |
-1.172 |
1.267 |
| H9 |
-1.229 |
-1.172 |
-1.267 |
| H10 |
0.601 |
-1.145 |
1.246 |
| H11 |
0.601 |
-1.145 |
-1.246 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 | | 1.0874 | 1.4426 | 1.5018 | 1.5018 | 2.0409 | 2.0409 | 2.2278 | 2.2278 | 2.2042 | 2.2042 |
H2 | 1.0874 | | 2.1820 | 2.2065 | 2.2065 | 2.5157 | 2.5157 | 2.4911 | 2.4911 | 3.0822 | 3.0822 | N3 | 1.4426 | 2.1820 | | 2.5037 | 2.5037 | 1.0142 | 1.0142 | 3.4135 | 3.4135 | 2.6428 | 2.6428 | C4 | 1.5018 | 2.2065 | 2.5037 | | 1.5089 | 2.9404 | 3.3355 | 1.0809 | 2.2343 | 1.0806 | 2.2195 | C5 | 1.5018 | 2.2065 | 2.5037 | 1.5089 | | 3.3355 | 2.9404 | 2.2343 | 1.0809 | 2.2195 | 1.0806 | H6 | 2.0409 | 2.5157 | 1.0142 | 2.9404 | 3.3355 | | 1.6431 | 3.6966 | 4.2224 | 2.9561 | 3.5821 | H7 | 2.0409 | 2.5157 | 1.0142 | 3.3355 | 2.9404 | 1.6431 | | 4.2224 | 3.6966 | 3.5821 | 2.9561 | H8 | 2.2278 | 2.4911 | 3.4135 | 1.0809 | 2.2343 | 3.6966 | 4.2224 | | 2.5343 | 1.8297 | 3.1082 | H9 | 2.2278 | 2.4911 | 3.4135 | 2.2343 | 1.0809 | 4.2224 | 3.6966 | 2.5343 | | 3.1082 | 1.8297 | H10 | 2.2042 | 3.0822 | 2.6428 | 1.0806 | 2.2195 | 2.9561 | 3.5821 | 1.8297 | 3.1082 | | 2.4910 | H11 | 2.2042 | 3.0822 | 2.6428 | 2.2195 | 1.0806 | 3.5821 | 2.9561 | 3.1082 | 1.8297 | 2.4910 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
N3 |
H6 |
111.141 |
|
C1 |
N3 |
H7 |
111.141 |
| C1 |
C4 |
C5 |
59.843 |
|
C1 |
C4 |
H8 |
118.307 |
| C1 |
C4 |
H10 |
116.252 |
|
C1 |
C5 |
C4 |
59.843 |
| C1 |
C5 |
H9 |
118.307 |
|
C1 |
C5 |
H11 |
116.252 |
| H2 |
C1 |
N3 |
118.506 |
|
H2 |
C1 |
C4 |
115.987 |
| H2 |
C1 |
C5 |
115.987 |
|
N3 |
C1 |
C4 |
116.482 |
| N3 |
C1 |
C5 |
116.482 |
|
C4 |
C1 |
C5 |
60.314 |
| C4 |
C5 |
H9 |
118.315 |
|
C4 |
C5 |
H11 |
117.031 |
| C5 |
C4 |
H8 |
118.315 |
|
C5 |
C4 |
H10 |
117.031 |
| H6 |
N3 |
H7 |
108.203 |
|
H8 |
C4 |
H10 |
115.666 |
| H9 |
C5 |
H11 |
115.666 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability