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 | -1417.676215 |
Energy at 298.15K | -1417.676263 |
HF Energy | -1416.952420 |
Nuclear repulsion energy | 263.571120 |
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 | 2369 | 2244 | 0.66 | |||
2 | A1 | 678 | 642 | 3.76 | |||
3 | A1 | 383 | 363 | 0.12 | |||
4 | E | 977 | 925 | 77.94 | |||
4 | E | 977 | 925 | 77.94 | |||
5 | E | 784 | 742 | 106.13 | |||
5 | E | 784 | 742 | 106.13 | |||
6 | E | 278 | 264 | 0.02 | |||
6 | E | 278 | 264 | 0.02 |
A | B | C |
---|---|---|
0.10771 | 0.10771 | 0.05671 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.449 |
H2 | 0.000 | 0.000 | 1.534 |
Cl3 | 0.000 | 1.683 | -0.083 |
Cl4 | 1.458 | -0.842 | -0.083 |
Cl5 | -1.458 | -0.842 | -0.083 |
C1 | H2 | Cl3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0846 | 1.7654 | 1.7654 | 1.7654 | H2 | 1.0846 | 2.3340 | 2.3340 | 2.3340 | Cl3 | 1.7654 | 2.3340 | 2.9156 | 2.9156 | Cl4 | 1.7654 | 2.3340 | 2.9156 | 2.9156 | Cl5 | 1.7654 | 2.3340 | 2.9156 | 2.9156 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
D2 | C1 | Cl3 | 107.544 | D2 | C1 | Cl4 | 107.544 | |
D2 | C1 | Cl5 | 107.544 | Cl3 | C1 | Cl4 | 111.328 | |
Cl3 | C1 | Cl5 | 111.328 | Cl4 | C1 | Cl5 | 111.328 |