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 | TD | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1876.453108 |
Energy at 298.15K | -1876.453796 |
HF Energy | -1875.744641 |
Nuclear repulsion energy | 438.081212 |
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 | 477 | 454 | 0.00 | |||
2 | E | 231 | 220 | 0.00 | |||
2 | E | 231 | 220 | 0.00 | |||
3 | T2 | 837 | 797 | 150.54 | |||
3 | T2 | 837 | 797 | 150.54 | |||
3 | T2 | 837 | 797 | 150.54 | |||
4 | T2 | 332 | 316 | 0.04 | |||
4 | T2 | 332 | 316 | 0.04 | |||
4 | T2 | 332 | 316 | 0.04 |
A | B | C |
---|---|---|
0.05735 | 0.05735 | 0.05735 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
Cl2 | 1.025 | 1.025 | 1.025 |
Cl3 | -1.025 | -1.025 | 1.025 |
Cl4 | -1.025 | 1.025 | -1.025 |
Cl5 | 1.025 | -1.025 | -1.025 |
C1 | Cl2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.7755 | 1.7755 | 1.7755 | 1.7755 | Cl2 | 1.7755 | 2.8994 | 2.8994 | 2.8994 | Cl3 | 1.7755 | 2.8994 | 2.8994 | 2.8994 | Cl4 | 1.7755 | 2.8994 | 2.8994 | 2.8994 | Cl5 | 1.7755 | 2.8994 | 2.8994 | 2.8994 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | Cl3 | 109.471 | Cl2 | C1 | Cl4 | 109.471 | |
Cl2 | C1 | Cl5 | 109.471 | Cl3 | C1 | Cl4 | 109.471 | |
Cl3 | C1 | Cl5 | 109.471 | Cl4 | C1 | Cl5 | 109.471 |