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S1C2
Energy calculated at MP2/6-31+G**
| | hartrees |
| Energy at 0K | -134.745041 |
| Energy at 298.15K | |
| HF Energy | -134.266547 |
| Nuclear repulsion energy | 82.844800 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
-1.303 |
-0.093 |
0.000 |
| C2 |
0.000 |
0.573 |
0.000 |
| C3 |
1.215 |
-0.350 |
0.000 |
| H4 |
2.145 |
0.222 |
0.000 |
| H5 |
1.211 |
-0.991 |
0.883 |
| H6 |
1.211 |
-0.991 |
-0.883 |
| H7 |
0.032 |
1.225 |
-0.875 |
| H8 |
0.032 |
1.225 |
0.875 |
| H9 |
-1.400 |
-0.688 |
0.816 |
| H10 |
-1.400 |
-0.688 |
-0.816 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 | | 1.4640 | 2.5320 | 3.4627 | 2.8125 | 2.8125 | 2.0700 | 2.0700 | 1.0146 | 1.0146 |
C2 | 1.4640 | | 1.5266 | 2.1735 | 2.1668 | 2.1668 | 1.0913 | 1.0913 | 2.0534 | 2.0534 | C3 | 2.5320 | 1.5266 | | 1.0915 | 1.0910 | 1.0910 | 2.1558 | 2.1558 | 2.7603 | 2.7603 | H4 | 3.4627 | 2.1735 | 1.0915 | | 1.7673 | 1.7673 | 2.4974 | 2.4974 | 3.7494 | 3.7494 | H5 | 2.8125 | 2.1668 | 1.0910 | 1.7673 | | 1.7654 | 3.0647 | 2.5106 | 2.6293 | 3.1297 | H6 | 2.8125 | 2.1668 | 1.0910 | 1.7673 | 1.7654 | | 2.5106 | 3.0647 | 3.1297 | 2.6293 | H7 | 2.0700 | 1.0913 | 2.1558 | 2.4974 | 3.0647 | 2.5106 | | 1.7499 | 2.9270 | 2.3897 | H8 | 2.0700 | 1.0913 | 2.1558 | 2.4974 | 2.5106 | 3.0647 | 1.7499 | | 2.3897 | 2.9270 | H9 | 1.0146 | 2.0534 | 2.7603 | 3.7494 | 2.6293 | 3.1297 | 2.9270 | 2.3897 | | 1.6325 | H10 | 1.0146 | 2.0534 | 2.7603 | 3.7494 | 3.1297 | 2.6293 | 2.3897 | 2.9270 | 1.6325 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
C2 |
C3 |
115.685 |
|
N1 |
C2 |
H7 |
107.313 |
| N1 |
C2 |
H8 |
107.313 |
|
C2 |
N1 |
H9 |
110.569 |
| C2 |
N1 |
H10 |
110.569 |
|
C2 |
C3 |
H4 |
111.147 |
| C2 |
C3 |
H5 |
110.641 |
|
C2 |
C3 |
H6 |
110.641 |
| C3 |
C2 |
H7 |
109.759 |
|
C3 |
C2 |
H8 |
109.759 |
| H4 |
C3 |
H5 |
108.145 |
|
H4 |
C3 |
H6 |
108.145 |
| H5 |
C3 |
H6 |
108.010 |
|
H7 |
C2 |
H8 |
106.601 |
| H9 |
N1 |
H10 |
107.127 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/6-31+G**
| | hartrees |
| Energy at 0K | -134.745362 |
| Energy at 298.15K | |
| Nuclear repulsion energy | |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is Cs
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability