All results from a given calculation for NH2CH2OH (aminomethanol)
using model chemistry: CCSD/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 CCSD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -170.821026 |
| Energy at 298.15K | |
| HF Energy | -170.150963 |
| Nuclear repulsion energy | 82.328534 |
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 CCSD/aug-cc-pVTZ
Geometric Data calculated at CCSD/aug-cc-pVTZ
Point Group is C1
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
1.225 |
-0.159 |
-0.018 |
| C2 |
-0.032 |
0.537 |
0.048 |
| O3 |
-1.196 |
-0.266 |
-0.117 |
| H4 |
1.284 |
-0.704 |
-0.869 |
| H5 |
1.341 |
-0.791 |
0.762 |
| H6 |
-0.074 |
1.076 |
0.997 |
| H7 |
-0.075 |
1.259 |
-0.765 |
| H8 |
-1.292 |
-0.825 |
0.656 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| N1 | | 1.4387 | 2.4259 | 1.0115 | 1.0113 | 2.0602 | 2.0640 | 2.6901 |
C2 | 1.4387 | | 1.4240 | 2.0278 | 2.0398 | 1.0920 | 1.0877 | 1.9530 | O3 | 2.4259 | 1.4240 | | 2.6285 | 2.7365 | 2.0738 | 1.9998 | 0.9594 | H4 | 1.0115 | 2.0278 | 2.6285 | | 1.6346 | 2.9141 | 2.3895 | 2.9966 | H5 | 1.0113 | 2.0398 | 2.7365 | 1.6346 | | 2.3547 | 2.9228 | 2.6357 | H6 | 2.0602 | 1.0920 | 2.0738 | 2.9141 | 2.3547 | | 1.7712 | 2.2831 | H7 | 2.0640 | 1.0877 | 1.9998 | 2.3895 | 2.9228 | 1.7712 | | 2.8003 | H8 | 2.6901 | 1.9530 | 0.9594 | 2.9966 | 2.6357 | 2.2831 | 2.8003 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
C2 |
O3 |
115.865 |
|
N1 |
C2 |
H6 |
108.211 |
| N1 |
C2 |
H7 |
108.772 |
|
C2 |
N1 |
H4 |
110.490 |
| C2 |
N1 |
H5 |
111.537 |
|
C2 |
O3 |
H8 |
108.476 |
| O3 |
C2 |
H6 |
110.326 |
|
O3 |
C2 |
H7 |
104.741 |
| H4 |
N1 |
H5 |
107.823 |
|
H6 |
C2 |
H7 |
108.702 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability