Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -14728.151667 |
Energy at 298.15K | |
HF Energy | -14727.870591 |
Nuclear repulsion energy | 1229.240536 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 659 | 641 | 69.44 | |||
2 | A1 | 312 | 303 | 0.23 | |||
3 | A1 | 197 | 191 | 0.53 | |||
4 | A1 | 112 | 109 | 0.08 | |||
5 | A2 | 150 | 145 | 0.00 | |||
6 | B1 | 658 | 640 | 62.57 | |||
7 | B1 | 186 | 181 | 1.02 | |||
8 | B2 | 647 | 629 | 65.34 | |||
9 | B2 | 222 | 215 | 0.15 |
A | B | C |
---|---|---|
0.03560 | 0.01641 | 0.01434 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.607 |
Cl2 | 0.000 | 1.524 | 1.761 |
Cl3 | 0.000 | -1.524 | 1.761 |
I4 | 1.846 | 0.000 | -0.599 |
I5 | -1.846 | 0.000 | -0.599 |
C1 | Cl2 | Cl3 | I4 | I5 | |
---|---|---|---|---|---|
C1 | 1.9121 | 1.9121 | 2.2048 | 2.2048 | Cl2 | 1.9121 | 3.0484 | 3.3617 | 3.3617 | Cl3 | 1.9121 | 3.0484 | 3.3617 | 3.3617 | I4 | 2.2048 | 3.3617 | 3.3617 | 3.6916 | I5 | 2.2048 | 3.3617 | 3.3617 | 3.6916 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 105.714 | Cl2 | C1 | I4 | 109.282 | |
Cl2 | C1 | I5 | 109.282 | Cl3 | C1 | I4 | 109.282 | |
Cl3 | C1 | I5 | 109.282 | I4 | C1 | I5 | 113.692 |