All results from a given calculation for CH2CHNH2 (aminoethene)
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 | -133.548545 |
Energy at 298.15K | |
HF Energy | -133.074395 |
Nuclear repulsion energy | 71.481635 |
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 C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.249 |
-0.199 |
0.018 |
C2 |
0.070 |
0.434 |
-0.001 |
N3 |
-1.191 |
-0.168 |
-0.094 |
H4 |
1.322 |
-1.277 |
0.027 |
H5 |
2.170 |
0.359 |
0.001 |
H6 |
0.031 |
1.517 |
-0.021 |
H7 |
-1.188 |
-1.150 |
0.131 |
H8 |
-1.911 |
0.313 |
0.419 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.3383 | 2.4432 | 1.0812 | 1.0773 | 2.1041 | 2.6185 | 3.2266 |
C2 | 1.3383 | | 1.4009 | 2.1210 | 2.1017 | 1.0832 | 2.0276 | 2.0292 | N3 | 2.4432 | 1.4009 | | 2.7502 | 3.4042 | 2.0829 | 1.0079 | 1.0067 | H4 | 1.0812 | 2.1210 | 2.7502 | | 1.8435 | 3.0783 | 2.5154 | 3.6249 | H5 | 1.0773 | 2.1017 | 3.4042 | 1.8435 | | 2.4323 | 3.6842 | 4.1034 | H6 | 2.1041 | 1.0832 | 2.0829 | 3.0783 | 2.4323 | | 2.9364 | 2.3273 | H7 | 2.6185 | 2.0276 | 1.0079 | 2.5154 | 3.6842 | 2.9364 | | 1.6578 | H8 | 3.2266 | 2.0292 | 1.0067 | 3.6249 | 4.1034 | 2.3273 | 1.6578 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
126.215 |
|
C1 |
C2 |
H6 |
120.293 |
C2 |
C1 |
H4 |
122.121 |
|
C2 |
C1 |
H5 |
120.549 |
C2 |
N3 |
H7 |
113.641 |
|
C2 |
N3 |
H8 |
113.877 |
N3 |
C2 |
H6 |
113.338 |
|
H4 |
C1 |
H5 |
117.314 |
H7 |
N3 |
H8 |
110.751 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability