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 | D2 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -1888.231002 |
Energy at 298.15K | -1888.230583 |
HF Energy | -1887.458196 |
Nuclear repulsion energy | 424.054059 |
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 | 1181 | 1121 | 0.00 | |||
2 | A1 | 421 | 400 | 0.00 | |||
3 | A1 | 180 | 171 | 0.00 | |||
4 | B1 | 23 | 22 | 0.00 | |||
5 | B2 | 765 | 727 | 164.43 | |||
6 | B2 | 307 | 292 | 5.13 | |||
7 | E | 973 | 924 | 327.98 | |||
7 | E | 973 | 924 | 327.98 | |||
8 | E | 517 | 491 | 9.44 | |||
8 | E | 517 | 491 | 9.44 | |||
9 | E | 104 | 99 | 1.39 | |||
9 | E | 104 | 99 | 1.39 |
A | B | C |
---|---|---|
0.05299 | 0.02864 | 0.02864 |
Point Group is D2d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | 0.845 |
B2 | 0.000 | 0.000 | -0.845 |
Cl3 | 0.000 | 1.508 | 1.720 |
Cl4 | 0.000 | -1.508 | 1.720 |
Cl5 | 1.508 | 0.000 | -1.720 |
Cl6 | -1.508 | 0.000 | -1.720 |
B1 | B2 | Cl3 | Cl4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
B1 | 1.6905 | 1.7433 | 1.7433 | 2.9756 | 2.9756 | B2 | 1.6905 | 2.9756 | 2.9756 | 1.7433 | 1.7433 | Cl3 | 1.7433 | 2.9756 | 3.0161 | 4.0473 | 4.0473 | Cl4 | 1.7433 | 2.9756 | 3.0161 | 4.0473 | 4.0473 | Cl5 | 2.9756 | 1.7433 | 4.0473 | 4.0473 | 3.0161 | Cl6 | 2.9756 | 1.7433 | 4.0473 | 4.0473 | 3.0161 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | B2 | Cl5 | 120.113 | B1 | B2 | Cl6 | 120.113 | |
B2 | B1 | Cl3 | 120.113 | B2 | B1 | Cl4 | 120.113 | |
Cl3 | B1 | Cl4 | 119.774 | Cl5 | B2 | Cl6 | 119.774 |