All results from a given calculation for C4H4N2 (Succinonitrile)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2H |
1Ag |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -263.548949 |
Energy at 298.15K | |
HF Energy | -262.693308 |
Nuclear repulsion energy | 178.727088 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.426 |
0.640 |
0.000 |
C2 |
-0.426 |
-0.640 |
0.000 |
C3 |
-0.426 |
1.839 |
0.000 |
C4 |
0.426 |
-1.839 |
0.000 |
N5 |
1.120 |
-2.767 |
0.000 |
N6 |
-1.120 |
2.767 |
0.000 |
H7 |
1.068 |
0.666 |
0.879 |
H8 |
1.068 |
0.666 |
-0.879 |
H9 |
-1.068 |
-0.666 |
0.879 |
H10 |
-1.068 |
-0.666 |
-0.879 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
C1 | | 1.5388 | 1.4709 | 2.4795 | 3.4777 | 2.6295 | 1.0883 | 1.0883 | 2.1710 | 2.1710 |
C2 | 1.5388 | | 2.4795 | 1.4709 | 2.6295 | 3.4777 | 2.1710 | 2.1710 | 1.0883 | 1.0883 | C3 | 1.4709 | 2.4795 | | 3.7757 | 4.8590 | 1.1587 | 2.0929 | 2.0929 | 2.7315 | 2.7315 | C4 | 2.4795 | 1.4709 | 3.7757 | | 1.1587 | 4.8590 | 2.7315 | 2.7315 | 2.0929 | 2.0929 | N5 | 3.4777 | 2.6295 | 4.8590 | 1.1587 | | 5.9707 | 3.5448 | 3.5448 | 3.1580 | 3.1580 | N6 | 2.6295 | 3.4777 | 1.1587 | 4.8590 | 5.9707 | | 3.1580 | 3.1580 | 3.5448 | 3.5448 | H7 | 1.0883 | 2.1710 | 2.0929 | 2.7315 | 3.5448 | 3.1580 | | 1.7571 | 2.5180 | 3.0705 | H8 | 1.0883 | 2.1710 | 2.0929 | 2.7315 | 3.5448 | 3.1580 | 1.7571 | | 3.0705 | 2.5180 | H9 | 2.1710 | 1.0883 | 2.7315 | 2.0929 | 3.1580 | 3.5448 | 2.5180 | 3.0705 | | 1.7571 | H10 | 2.1710 | 1.0883 | 2.7315 | 2.0929 | 3.1580 | 3.5448 | 3.0705 | 2.5180 | 1.7571 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
110.920 |
|
C1 |
C2 |
H9 |
110.280 |
C1 |
C2 |
H10 |
110.280 |
|
C1 |
C3 |
N6 |
178.668 |
C2 |
C1 |
C3 |
110.920 |
|
C2 |
C1 |
H7 |
110.280 |
C2 |
C1 |
H8 |
110.280 |
|
C2 |
C4 |
N5 |
178.668 |
C3 |
C1 |
H7 |
108.810 |
|
C3 |
C1 |
H8 |
108.810 |
C4 |
C2 |
H9 |
108.810 |
|
C4 |
C2 |
H10 |
108.810 |
H7 |
C1 |
H8 |
107.661 |
|
H9 |
C2 |
H10 |
107.661 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability