All results from a given calculation for CH2NH (Methanimine)
using model chemistry: CCSD/cc-pVQZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
1A' |
Energy calculated at CCSD/cc-pVQZ
| | hartrees |
| Energy at 0K | -94.483099 |
| Energy at 298.15K | |
| HF Energy | -94.074888 |
| Nuclear repulsion energy | 33.021828 |
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/cc-pVQZ
Geometric Data calculated at CCSD/cc-pVQZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.056 |
0.584 |
0.000 |
| N2 |
0.056 |
-0.683 |
0.000 |
| H3 |
-0.843 |
1.199 |
0.000 |
| H4 |
1.008 |
1.108 |
0.000 |
| H5 |
-0.897 |
-1.035 |
0.000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
H3 |
H4 |
H5 |
| C1 | | 1.2671 | 1.0895 | 1.0855 | 1.8798 |
N2 | 1.2671 | | 2.0858 | 2.0272 | 1.0169 | H3 | 1.0895 | 2.0858 | | 1.8529 | 2.2354 | H4 | 1.0855 | 2.0272 | 1.8529 | | 2.8672 | H5 | 1.8798 | 1.0169 | 2.2354 | 2.8672 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
N2 |
H5 |
110.304 |
|
N2 |
C1 |
H3 |
124.354 |
| N2 |
C1 |
H4 |
118.811 |
|
H3 |
C1 |
H4 |
116.835 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability