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 | -1417.466698 |
Energy at 298.15K | -1417.468458 |
HF Energy | -1416.869468 |
Nuclear repulsion energy | 263.107293 |
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 | 3222 | 3060 | 0.28 | |||
2 | A1 | 700 | 665 | 6.82 | |||
3 | A1 | 385 | 365 | 0.59 | |||
4 | E | 1313 | 1247 | 28.33 | |||
4 | E | 1313 | 1247 | 28.33 | |||
5 | E | 825 | 784 | 132.80 | |||
5 | E | 825 | 784 | 132.79 | |||
6 | E | 276 | 262 | 0.24 | |||
6 | E | 276 | 262 | 0.24 |
A | B | C |
---|---|---|
0.10902 | 0.10902 | 0.05654 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.461 |
H2 | 0.000 | 0.000 | 1.507 |
Cl3 | 0.000 | 1.590 | -0.084 |
Cl4 | 1.377 | -0.795 | -0.084 |
Cl5 | -1.377 | -0.795 | -0.084 |
C1 | H2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0460 | 1.6804 | 1.6804 | 1.6804 | H2 | 1.0460 | 2.2489 | 2.2489 | 2.2489 | Cl3 | 1.6804 | 2.2489 | 2.7533 | 2.7533 | Cl4 | 1.6804 | 2.2489 | 2.7533 | 2.7533 | Cl5 | 1.6804 | 2.2489 | 2.7533 | 2.7533 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Cl3 | 108.918 | H2 | C1 | Cl4 | 108.918 | |
H2 | C1 | Cl5 | 108.918 | Cl3 | C1 | Cl4 | 110.019 | |
Cl3 | C1 | Cl5 | 110.019 | Cl4 | C1 | Cl5 | 110.019 |