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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -8297.625081 |
Energy at 298.15K | |
HF Energy | -8297.320351 |
Nuclear repulsion energy | 735.471364 |
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 | 696 | 674 | 100.58 | |||
2 | A1 | 348 | 337 | 0.10 | |||
3 | A1 | 200 | 193 | 1.54 | |||
4 | E | 669 | 648 | 99.80 | |||
4 | E | 669 | 648 | 99.80 | |||
5 | E | 259 | 251 | 0.03 | |||
5 | E | 259 | 251 | 0.03 | |||
6 | E | 162 | 157 | 0.02 | |||
6 | E | 162 | 157 | 0.02 |
A | B | C |
---|---|---|
0.05170 | 0.02593 | 0.02593 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.734 |
I2 | 0.000 | 0.000 | 1.457 |
Cl3 | 0.000 | 1.763 | -1.428 |
Cl4 | 1.527 | -0.882 | -1.428 |
Cl5 | -1.527 | -0.882 | -1.428 |
C1 | I2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 2.1913 | 1.8948 | 1.8948 | 1.8948 | I2 | 2.1913 | 3.3817 | 3.3817 | 3.3817 | Cl3 | 1.8948 | 3.3817 | 3.0536 | 3.0536 | Cl4 | 1.8948 | 3.3817 | 3.0536 | 3.0536 | Cl5 | 1.8948 | 3.3817 | 3.0536 | 3.0536 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
I2 | C1 | Cl3 | 111.498 | I2 | C1 | Cl4 | 111.498 | |
I2 | C1 | Cl5 | 111.498 | Cl3 | C1 | Cl4 | 107.371 | |
Cl3 | C1 | Cl5 | 107.371 | Cl4 | C1 | Cl5 | 107.371 |