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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -8297.619475 |
Energy at 298.15K | |
HF Energy | -8297.320909 |
Nuclear repulsion energy | 737.323530 |
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 | 704 | 685 | 95.47 | |||
2 | A1 | 354 | 344 | 0.04 | |||
3 | A1 | 202 | 196 | 1.41 | |||
4 | E | 684 | 665 | 87.55 | |||
4 | E | 684 | 665 | 87.55 | |||
5 | E | 262 | 255 | 0.03 | |||
5 | E | 262 | 255 | 0.03 | |||
6 | E | 164 | 160 | 0.02 | |||
6 | E | 164 | 160 | 0.02 |
A | B | C |
---|---|---|
0.05197 | 0.02606 | 0.02606 |
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 | 1.454 |
Cl3 | 0.000 | 1.758 | -1.425 |
Cl4 | 1.523 | -0.879 | -1.425 |
Cl5 | -1.523 | -0.879 | -1.425 |
C1 | I2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 2.1882 | 1.8890 | 1.8890 | 1.8890 | I2 | 2.1882 | 3.3730 | 3.3730 | 3.3730 | Cl3 | 1.8890 | 3.3730 | 3.0457 | 3.0457 | Cl4 | 1.8890 | 3.3730 | 3.0457 | 3.0457 | Cl5 | 1.8890 | 3.3730 | 3.0457 | 3.0457 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
I2 | C1 | Cl3 | 111.430 | I2 | C1 | Cl4 | 111.430 | |
I2 | C1 | Cl5 | 111.430 | Cl3 | C1 | Cl4 | 107.443 | |
Cl3 | C1 | Cl5 | 107.443 | Cl4 | C1 | Cl5 | 107.443 |