Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -1119.088133 |
Energy at 298.15K | -1119.088180 |
HF Energy | -1118.791491 |
Nuclear repulsion energy | 134.114866 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 331 | 314 | 0.00 | |||
2 | Σu | 640 | 608 | 176.47 | |||
3 | Πu | 114 | 109 | 66.67 | |||
3 | Πu | 114 | 109 | 66.67 |
B |
---|
0.05072 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.000 | 0.000 | 0.000 |
Cl2 | 0.000 | 0.000 | 2.180 |
Cl3 | 0.000 | 0.000 | -2.180 |
Mg1 | Cl2 | Cl3 | |
---|---|---|---|
Mg1 | 2.1800 | 2.1800 | Cl2 | 2.1800 | 4.3600 | Cl3 | 2.1800 | 4.3600 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | Mg1 | Cl3 | 180.000 |