All results from a given calculation for NH2CH2OH (aminomethanol)
using model chemistry: CCD/aug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
1A |
|
Energy calculated at CCD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -170.817066 |
| Energy at 298.15K | |
| HF Energy | -170.151127 |
| Nuclear repulsion energy | 82.399015 |
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 CCD/aug-cc-pVTZ
Geometric Data calculated at CCD/aug-cc-pVTZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
1.224 |
-0.159 |
-0.018 |
| C2 |
-0.033 |
0.537 |
0.048 |
| O3 |
-1.195 |
-0.266 |
-0.117 |
| H4 |
1.285 |
-0.702 |
-0.868 |
| H5 |
1.342 |
-0.790 |
0.762 |
| H6 |
-0.075 |
1.076 |
0.996 |
| H7 |
-0.076 |
1.258 |
-0.764 |
| H8 |
-1.291 |
-0.827 |
0.654 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| N1 | | 1.4382 | 2.4234 | 1.0107 | 1.0106 | 2.0594 | 2.0631 | 2.6877 |
C2 | 1.4382 | | 1.4216 | 2.0274 | 2.0396 | 1.0917 | 1.0874 | 1.9516 | O3 | 2.4234 | 1.4216 | | 2.6275 | 2.7353 | 2.0720 | 1.9983 | 0.9583 | H4 | 1.0107 | 2.0274 | 2.6275 | | 1.6338 | 2.9132 | 2.3889 | 2.9945 | H5 | 1.0106 | 2.0396 | 2.7353 | 1.6338 | | 2.3546 | 2.9218 | 2.6350 | H6 | 2.0594 | 1.0917 | 2.0720 | 2.9132 | 2.3546 | | 1.7698 | 2.2838 | H7 | 2.0631 | 1.0874 | 1.9983 | 2.3889 | 2.9218 | 1.7698 | | 2.7990 | H8 | 2.6877 | 1.9516 | 0.9583 | 2.9945 | 2.6350 | 2.2838 | 2.7990 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
C2 |
O3 |
115.862 |
|
N1 |
C2 |
H6 |
108.210 |
| N1 |
C2 |
H7 |
108.753 |
|
C2 |
N1 |
H4 |
110.548 |
| C2 |
N1 |
H5 |
111.606 |
|
C2 |
O3 |
H8 |
108.607 |
| O3 |
C2 |
H6 |
110.368 |
|
O3 |
C2 |
H7 |
104.797 |
| H4 |
N1 |
H5 |
107.855 |
|
H6 |
C2 |
H7 |
108.619 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability