All results from a given calculation for CH3C(OH)=NH (Ethaninidic acid)
using model chemistry: QCISD/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at QCISD/daug-cc-pVTZ
| hartrees |
Energy at 0K | -208.860579 |
Energy at 298.15K | |
HF Energy | -208.044206 |
Nuclear repulsion energy | 121.849142 |
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 QCISD/daug-cc-pVTZ
Geometric Data calculated at QCISD/daug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.132 |
0.000 |
C2 |
0.921 |
-1.052 |
0.000 |
N3 |
0.281 |
1.369 |
0.000 |
O4 |
-1.297 |
-0.258 |
0.000 |
H5 |
1.961 |
-0.733 |
0.000 |
H6 |
0.727 |
-1.665 |
0.880 |
H7 |
0.727 |
-1.665 |
-0.880 |
H8 |
1.285 |
1.508 |
0.000 |
H9 |
-1.820 |
0.554 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.4996 | 1.2685 | 1.3537 | 2.1430 | 2.1287 | 2.1287 | 1.8824 | 1.8678 |
C2 | 1.4996 | | 2.5037 | 2.3557 | 1.0873 | 1.0902 | 1.0902 | 2.5848 | 3.1763 | N3 | 1.2685 | 2.5037 | | 2.2654 | 2.6907 | 3.1901 | 3.1901 | 1.0137 | 2.2527 | O4 | 1.3537 | 2.3557 | 2.2654 | | 3.2919 | 2.6176 | 2.6176 | 3.1270 | 0.9651 | H5 | 2.1430 | 1.0873 | 2.6907 | 3.2919 | | 1.7790 | 1.7790 | 2.3402 | 3.9932 | H6 | 2.1287 | 1.0902 | 3.1901 | 2.6176 | 1.7790 | | 1.7606 | 3.3390 | 3.4905 | H7 | 2.1287 | 1.0902 | 3.1901 | 2.6176 | 1.7790 | 1.7606 | | 3.3390 | 3.4905 | H8 | 1.8824 | 2.5848 | 1.0137 | 3.1270 | 2.3402 | 3.3390 | 3.3390 | | 3.2474 | H9 | 1.8678 | 3.1763 | 2.2527 | 0.9651 | 3.9932 | 3.4905 | 3.4905 | 3.2474 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
110.859 |
|
C1 |
C2 |
H6 |
109.546 |
C1 |
C2 |
H7 |
109.546 |
|
C1 |
N3 |
H8 |
110.648 |
C1 |
O4 |
H9 |
106.099 |
|
C2 |
C1 |
N3 |
129.317 |
C2 |
C1 |
O4 |
111.196 |
|
N3 |
C1 |
O4 |
119.487 |
H5 |
C2 |
H6 |
109.565 |
|
H5 |
C2 |
H7 |
109.565 |
H6 |
C2 |
H7 |
107.699 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability