All results from a given calculation for C2H5CN (ethyl cyanide)
using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -171.818655 |
Energy at 298.15K | |
HF Energy | -171.023816 |
Nuclear repulsion energy | 103.425440 |
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=FULL/aug-cc-pVTZ
Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
1.504 |
0.561 |
0.000 |
C2 |
0.000 |
0.811 |
0.000 |
C3 |
-0.765 |
-0.431 |
0.000 |
N4 |
-1.355 |
-1.418 |
0.000 |
H5 |
2.034 |
1.510 |
0.000 |
H6 |
1.800 |
-0.002 |
0.881 |
H7 |
1.800 |
-0.002 |
-0.881 |
H8 |
-0.291 |
1.387 |
0.876 |
H9 |
-0.291 |
1.387 |
-0.876 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
C1 | | 1.5242 | 2.4754 | 3.4767 | 1.0871 | 1.0869 | 1.0869 | 2.1610 | 2.1610 |
C2 | 1.5242 | | 1.4582 | 2.6083 | 2.1509 | 2.1628 | 2.1628 | 1.0878 | 1.0878 | C3 | 2.4754 | 1.4582 | | 1.1502 | 3.4056 | 2.7454 | 2.7454 | 2.0722 | 2.0722 | N4 | 3.4767 | 2.6083 | 1.1502 | | 4.4786 | 3.5687 | 3.5687 | 3.1247 | 3.1247 | H5 | 1.0871 | 2.1509 | 3.4056 | 4.4786 | | 1.7654 | 1.7654 | 2.4880 | 2.4880 | H6 | 1.0869 | 2.1628 | 2.7454 | 3.5687 | 1.7654 | | 1.7621 | 2.5104 | 3.0641 | H7 | 1.0869 | 2.1628 | 2.7454 | 3.5687 | 1.7654 | 1.7621 | | 3.0641 | 2.5104 | H8 | 2.1610 | 1.0878 | 2.0722 | 3.1247 | 2.4880 | 2.5104 | 3.0641 | | 1.7518 | H9 | 2.1610 | 1.0878 | 2.0722 | 3.1247 | 2.4880 | 3.0641 | 2.5104 | 1.7518 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
112.179 |
|
C1 |
C2 |
H8 |
110.538 |
C1 |
C2 |
H9 |
110.538 |
|
C2 |
C1 |
H5 |
109.782 |
C2 |
C1 |
H6 |
110.741 |
|
C2 |
C1 |
H7 |
110.741 |
C2 |
C3 |
N4 |
179.280 |
|
C3 |
C2 |
H8 |
108.078 |
C3 |
C2 |
H9 |
108.078 |
|
H5 |
C1 |
H6 |
108.600 |
H5 |
C1 |
H7 |
108.600 |
|
H6 |
C1 |
H7 |
108.314 |
H8 |
C2 |
H9 |
107.256 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability