All results from a given calculation for CH3NH2 (methyl amine)
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 | -95.691773 |
Energy at 298.15K | |
HF Energy | -95.255581 |
Nuclear repulsion energy | 42.017336 |
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 |
0.051 |
0.706 |
0.000 |
N2 |
0.051 |
-0.759 |
0.000 |
H3 |
-0.945 |
1.165 |
0.000 |
H4 |
0.589 |
1.063 |
0.879 |
H5 |
0.589 |
1.063 |
-0.879 |
H6 |
-0.447 |
-1.107 |
-0.809 |
H7 |
-0.447 |
-1.107 |
0.809 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
C1 | | 1.4654 | 1.0959 | 1.0902 | 1.0902 | 2.0475 | 2.0475 |
N2 | 1.4654 | | 2.1660 | 2.0932 | 2.0932 | 1.0118 | 1.0118 | H3 | 1.0959 | 2.1660 | | 1.7701 | 1.7701 | 2.4627 | 2.4627 | H4 | 1.0902 | 2.0932 | 1.7701 | | 1.7575 | 2.9380 | 2.4057 | H5 | 1.0902 | 2.0932 | 1.7701 | 1.7575 | | 2.4057 | 2.9380 | H6 | 2.0475 | 1.0118 | 2.4627 | 2.9380 | 2.4057 | | 1.6187 | H7 | 2.0475 | 1.0118 | 2.4627 | 2.4057 | 2.9380 | 1.6187 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H6 |
110.137 |
|
C1 |
N2 |
H7 |
110.137 |
N2 |
C1 |
H3 |
114.717 |
|
N2 |
C1 |
H4 |
109.099 |
N2 |
C1 |
H5 |
109.099 |
|
H3 |
C1 |
H4 |
108.132 |
H3 |
C1 |
H5 |
108.132 |
|
H4 |
C1 |
H5 |
107.420 |
H6 |
N2 |
H7 |
106.239 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability